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| SMILES: | O1C(CO)C(O)C(O)C1n1c2ncnc(NC)c2nc1NC1CCCC1 |
| InChI: | InChI=1/C16H24N6O4/c1-17-13-10-14(19-7-18-13)22(15-12(25)11(24)9(6-23)26-15)16(21-10)20-8-4-2-3-5-8/h7-9,11-12,15,23-25H,2-6H2,1H3,(H,20,21)(H,17,18,19)/t9-,11+,12-,15-/m0/s1 |
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Potential Energy Epot(MMFF94)=85.9774 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 364.406 g/mol | logS: -2.39238 | SlogP: -0.0705 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.110359 | Sterimol/B1: 1.9716 | Sterimol/B2: 4.06175 | Sterimol/B3: 4.07545 | |||
| Sterimol/B4: 10.8905 | Sterimol/L: 14.6374 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 621.382 | Positive charged surface: 517.868 | Negative charged surface: 103.514 | Volume: 332.25 | |||
| Hydrophobic surface: 387.536 | Hydrophilic surface: 233.846 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 7 | Acid groups: 0 | 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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Ions/Tautomers related molecules
