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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2ncnc(N)c2nc1NN\C(=C\Oc1ccccc1C(=O)N) \C |
| InChI: | InChI=1/C20H23N8O6/c1-9(7-33-11-5-3-2-4-10(11)17(22)32)26-27-20-25-13-16(21)23-8-24-18(13)28(20)19-15(31)14(30)12(6-29)34-19/h2-5,7-8,12,14-15,19,26,29-30H,6H2,1H3,(H2,22,32)(H,25,27)(H2,21,23,24)/q-1/b9-7-/t12-,14-,15-,19-/m0/s1 |
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Potential Energy Epot(MMFF94)=84.8755 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 471.454 g/mol | logS: -3.29891 | SlogP: -0.4906 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0825091 | Sterimol/B1: 2.66276 | Sterimol/B2: 3.6802 | Sterimol/B3: 4.54548 | |||
| Sterimol/B4: 10.3711 | Sterimol/L: 17.3152 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 703.666 | Positive charged surface: 452.143 | Negative charged surface: 251.523 | Volume: 408.125 | |||
| Hydrophobic surface: 341.016 | Hydrophilic surface: 362.65 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 7 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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