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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2ncnc(N)c2nc1N(C)C |
| InChI: | InChI=1/C12H17N6O4/c1-17(2)12-16-6-9(13)14-4-15-10(6)18(12)11-8(21)7(20)5(3-19)22-11/h4-5,7-8,11,19-20H,3H2,1-2H3,(H2,13,14,15)/q-1/t5-,7-,8-,11-/m0/s1 |
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Potential Energy Epot(MMFF94)=57.2765 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 309.306 g/mol | logS: -1.56335 | SlogP: -1.3803 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.158653 | Sterimol/B1: 2.16884 | Sterimol/B2: 2.92046 | Sterimol/B3: 4.70585 | |||
| Sterimol/B4: 8.7645 | Sterimol/L: 12.1269 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 497.418 | Positive charged surface: 387.257 | Negative charged surface: 110.161 | Volume: 265.5 | |||
| Hydrophobic surface: 242.726 | Hydrophilic surface: 254.692 | |||||
| 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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