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| SMILES: | O1C(C(=O)NC)C(O)C([O-])C1n1c2ncnc(N)c2nc1 |
| InChI: | InChI=1/C11H13N6O4/c1-13-10(20)7-5(18)6(19)11(21-7)17-3-16-4-8(12)14-2-15-9(4)17/h2-3,5-7,11,18H,1H3,(H,13,20)(H2,12,14,15)/q-1/t5-,6-,7-,11+/m0/s1 |
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Potential Energy Epot(MMFF94)=48.1724 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 293.263 g/mol | logS: -1.40931 | SlogP: -1.6926 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0649373 | Sterimol/B1: 2.44125 | Sterimol/B2: 2.96365 | Sterimol/B3: 4.16866 | |||
| Sterimol/B4: 6.05274 | Sterimol/L: 14.9431 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 486.992 | Positive charged surface: 349.814 | Negative charged surface: 137.178 | Volume: 245.375 | |||
| Hydrophobic surface: 203.869 | Hydrophilic surface: 283.123 | |||||
| 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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