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| SMILES: | O1C(CO)C(O)C([O-])C1n1ncc2c1ncnc2NC |
| InChI: | InChI=1/C11H14N5O4/c1-12-9-5-2-15-16(10(5)14-4-13-9)11-8(19)7(18)6(3-17)20-11/h2,4,6-8,11,17-18H,3H2,1H3,(H,12,13,14)/q-1/t6-,7+,8+,11+/m0/s1 |
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Potential Energy Epot(MMFF94)=55.0347 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 280.264 g/mol | logS: -0.9728 | SlogP: -0.9868 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0728158 | Sterimol/B1: 3.43673 | Sterimol/B2: 3.4763 | Sterimol/B3: 3.58939 | |||
| Sterimol/B4: 4.79236 | Sterimol/L: 15.0717 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 480.053 | Positive charged surface: 363.417 | Negative charged surface: 110.414 | Volume: 240.125 | |||
| Hydrophobic surface: 277.739 | Hydrophilic surface: 202.314 | |||||
| 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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