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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2nccc(NC)c2nc1 |
| InChI: | InChI=1/C12H15N4O4/c1-13-6-2-3-14-11-8(6)15-5-16(11)12-10(19)9(18)7(4-17)20-12/h2-3,5,7,9-10,12,17-18H,4H2,1H3,(H,13,14)/q-1/t7-,9-,10-,12-/m1/s1 |
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Potential Energy Epot(MMFF94)=66.8409 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 279.276 g/mol | logS: -1.11008 | SlogP: -0.3818 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0598495 | Sterimol/B1: 3.1939 | Sterimol/B2: 3.50652 | Sterimol/B3: 3.68526 | |||
| Sterimol/B4: 5.36709 | Sterimol/L: 14.4728 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 477.202 | Positive charged surface: 349.794 | Negative charged surface: 127.407 | Volume: 245.375 | |||
| Hydrophobic surface: 302.387 | Hydrophilic surface: 174.815 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | 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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