| # | Qualités | Propriétés physico-chimiques | Score (en %) | Support | Support qualités | Support propriétés | |
|---|---|---|---|---|---|---|---|
| 1 | X% < 0.107 ou 12.019 < piPC04 < 13.693 ou 1.687 < IC1 < 1.899 ou 0.682 < SM5_Dz(Z) < 0.786 et PHI < 19.858 ou 257.55 < MWC03 < 264.94 ou 160.46 < SRW06 < 161.0 ou MPC08 = 4.0 ou 57.269 < X2 < 57.508 ou 4.477 < J_X < 4.527 |
74.65 | 1072 | 1119 | 1389 | ||
| 2 | X% < 0.107 ou 257.55 < MWC03 < 264.94 ou 12.019 < piPC04 < 13.693 ou 1.687 < IC1 < 1.899 ou 0.682 < SM5_Dz(Z) < 0.786 et PHI < 19.858 ou 160.46 < SRW06 < 161.0 ou MPC08 = 4.0 ou 57.269 < X2 < 57.508 ou 4.477 < J_X < 4.527 |
74.65 | 1072 | 1119 | 1389 | ||
| 3 | 233.23 < MWC03 < 235.11 ou 0.972 < MPC06 < 0.982 ou 51.888 < X2 < 52.824 ou 4.546 < IC5 < 5.315 ou 1.913 < BIC3 < 1.949 ou 1.178 < VR1_X < 3.312 ou 0.163 < SM6_H2 < 0.185 ou 0.566 < ChiA_Dt < 0.979 ou 2.357 < VR1_D/Dt < 2.406 ou 1.459 < WiA_Dz(Z) < 1.971 |
72.49 | 1041 | 1213 | 1264 | ||
| 4 | VR1_H2 < 0.097 ou 3.05 < ChiA_Dt < 5.745 et HyWi_Dt < 5.881 ou 245.471 < BAC < 280.942 ou 168.631 < SRW08 < 173.111 ou X0sol < 1.53 ou 16.117 < IDE < 16.392 ou 5.155 < SIC1 < 5.473 ou SM5_Dt < 0.029 ou 2.175 < VE1_Dz(Z) < 2.276 |
61.21 | 879 | 1332 | 983 | ||
| 5 | VR1_X < 0.089 ou SpPosLog_H2 < 3.019 et SM5_Dt < 0.335 ou ZM1MulPer = 12.0 ou ON1V = 11.0 ou 2.167 < MPC04 < 2.222 ou X2v < 0.494 ou 2.896 < BIC3 < 4.054 ou 0.129 < VR1_H2 < 0.135 ou 4.147 < Chi_D/Dt |
53.69 | 771 | 1333 | 874 | ||
| 6 | VR1_X < 0.089 ou SpPosLog_H2 < 3.019 ou 0.129 < VR1_H2 et SM5_Dt < 0.335 ou ZM1MulPer = 12.0 ou ON1V = 11.0 ou 2.167 < MPC04 < 2.222 ou X2v < 0.494 ou 2.896 < BIC3 < 4.054 ou 4.147 < Chi_D/Dt |
53.69 | 771 | 1333 | 874 |
| Code | Description | Catégorie | Sous-catégorie | |
|---|---|---|---|---|
| Chi_D/Dt | Randic-like index from distance/detour matrix | 2D matrix-based descriptors | Distance / detour matrix (D/Dt) | |
| IDE | mean information content on the distance equality | Information indices | Basic descriptors | |
| IC5 | Information Content index (neighborhood symmetry of 5-order) | Information indices | Indices of neighborhood symmetry | |
| ChiA_Dt | average Randic-like index from detour matrix | 2D matrix-based descriptors | Detour matrix (Dt) | |
| IC1 | Information Content index (neighborhood symmetry of 1-order) | Information indices | Indices of neighborhood symmetry | |
| WiA_Dz(Z) | average Wiener-like index from Barysz matrix weighted by atomic number | 2D matrix-based descriptors | Barysz matrix weighted by atomic number (Dz(Z)) | |
| X% | percentage of halogen atoms | Constitutional indices | Basic descriptors | |
| X2v | valence connectivity index of order 2 | Connectivity indices | Kier-Hall molecular connectivity indices | |
| BAC | Balaban centric index | Topological indices | Centric indices | |
| PHI | Kier flexibility index | Topological indices | Path/walk indices | |
| VR1_H2 | Randic-like eigenvector-based index from reciprocal squared distance matrix | 2D matrix-based descriptors | Reciprocal squared distance matrix (H2) | |
| VR1_D/Dt | Randic-like eigenvector-based index from distance/detour matrix | 2D matrix-based descriptors | Distance / detour matrix (D/Dt) | |
| ZM1MulPer | first Zagreb index by multiplicative perturbation vertex degrees | Topological indices | Vertex degree-based indices | |
| J_X | Balaban-like index from chi matrix | 2D matrix-based descriptors | Chi matrix (X) | |
| SpPosLog_H2 | logarithmic spectral positive sum from reciprocal squared distance matrix | 2D matrix-based descriptors | Reciprocal squared distance matrix (H2) | |
| SIC1 | Structural Information Content index (neighborhood symmetry of 1-order) | Information indices | Indices of neighborhood symmetry | |
| X0sol | solvation connectivity index of order 0 | Connectivity indices | Solvation connectivity indices | |
| SM5_Dz(Z) | spectral moment of order 5 from Barysz matrix weighted by atomic number | 2D matrix-based descriptors | Barysz matrix weighted by atomic number (Dz(Z)) | |
| SM6_H2 | spectral moment of order 6 from reciprocal squared distance matrix | 2D matrix-based descriptors | Reciprocal squared distance matrix (H2) | |
| MPC08 | molecular path count of order 8 | Walk and path counts | Path counts | |
| SM5_Dt | spectral moment of order 5 from detour matrix | 2D matrix-based descriptors | Detour matrix (Dt) | |
| MPC06 | molecular path count of order 6 | Walk and path counts | Path counts | |
| SRW08 | self-returning walk count of order 8 | Walk and path counts | Self-returning walk counts | |
| MPC04 | molecular path count of order 4 | Walk and path counts | Path counts | |
| VE1_Dz(Z) | coefficient sum of the last eigenvector from Barysz matrix weighted by atomic number | 2D matrix-based descriptors | Barysz matrix weighted by atomic number (Dz(Z)) | |
| piPC04 | molecular multiple path count of order 4 | Walk and path counts | Multiple path counts | |
| SRW06 | self-returning walk count of order 6 | Walk and path counts | Self-returning walk counts | |
| ON1V | overall modified Zagreb index of order 1 by valence vertex degrees | Topological indices | Vertex degree-based indices | |
| HyWi_Dt | hyper-Wiener-like index (log function) from detour matrix | 2D matrix-based descriptors | Detour matrix (Dt) | |
| MWC03 | molecular walk count of order 3 | Walk and path counts | Walk counts | |
| VR1_X | Randic-like eigenvector-based index from chi matrix | 2D matrix-based descriptors | Chi matrix (X) | |
| X2 | connectivity index of order 2 | Connectivity indices | Kier-Hall molecular connectivity indices | |
| BIC3 | Bond Information Content index (neighborhood symmetry of 3-order) | Information indices | Indices of neighborhood symmetry |