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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2c(nc1N)nc(nc2)N |
| InChI: | InChI=1/C10H13N6O4/c11-9-13-1-3-7(14-9)15-10(12)16(3)8-6(19)5(18)4(2-17)20-8/h1,4-6,8,17-18H,2H2,(H4,11,12,13,14,15)/q-1/t4-,5-,6-,8+/m1/s1 |
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Potential Energy Epot(MMFF94)=5.39151 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 281.252 g/mol | logS: -1.6473 | SlogP: -1.8641 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.11535 | Sterimol/B1: 3.52073 | Sterimol/B2: 3.54085 | Sterimol/B3: 3.91152 | |||
| Sterimol/B4: 6.76382 | Sterimol/L: 12.7885 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 456.121 | Positive charged surface: 302.548 | Negative charged surface: 153.573 | Volume: 231 | |||
| Hydrophobic surface: 130.869 | Hydrophilic surface: 325.252 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | 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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