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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2ncnc(NCc3ccccc3)c2nc1 |
| InChI: | InChI=1/C17H18N5O4/c23-7-11-13(24)14(25)17(26-11)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-24H,6-7H2,(H,18,19,20)/q-1/t11-,13+,14+,17+/m0/s1 |
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Potential Energy Epot(MMFF94)=66.5314 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 356.362 g/mol | logS: -2.87768 | SlogP: 0.85 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0620705 | Sterimol/B1: 2.16259 | Sterimol/B2: 4.00618 | Sterimol/B3: 4.4094 | |||
| Sterimol/B4: 7.08715 | Sterimol/L: 18.2688 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 602.556 | Positive charged surface: 399.204 | Negative charged surface: 203.352 | Volume: 320 | |||
| Hydrophobic surface: 390.119 | Hydrophilic surface: 212.437 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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