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| SMILES: | O1C(CO)C(O)C([O-])C1n1nc(c2c1ncnc2N)C#N |
| InChI: | InChI=1/C11H11N6O4/c12-1-4-6-9(13)14-3-15-10(6)17(16-4)11-8(20)7(19)5(2-18)21-11/h3,5,7-8,11,18-19H,2H2,(H2,13,14,15)/q-1/t5-,7+,8+,11+/m1/s1 |
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Potential Energy Epot(MMFF94)=53.3802 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 291.247 g/mol | logS: -1.40107 | SlogP: -1.57462 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.104741 | Sterimol/B1: 2.50587 | Sterimol/B2: 2.96234 | Sterimol/B3: 4.83017 | |||
| Sterimol/B4: 7.88605 | Sterimol/L: 13.8129 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 476.432 | Positive charged surface: 300.061 | Negative charged surface: 171.003 | Volume: 239.5 | |||
| Hydrophobic surface: 146.061 | Hydrophilic surface: 330.371 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 7 | 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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