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| SMILES: | O1C(CNC(=O)NC)C(O)C(O)C1n1c2N=CNC(=O)c2nc1 |
| InChI: | InChI=1/C12H16N6O5/c1-13-12(22)14-2-5-7(19)8(20)11(23-5)18-4-17-6-9(18)15-3-16-10(6)21/h3-5,7-8,11,19-20H,2H2,1H3,(H2,13,14,22)(H,15,16,21)/t5-,7-,8+,11-/m1/s1 |
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Potential Energy Epot(MMFF94)=48.2456 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 324.297 g/mol | logS: -0.83106 | SlogP: -2.07 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0608488 | Sterimol/B1: 2.8485 | Sterimol/B2: 3.31605 | Sterimol/B3: 3.4207 | |||
| Sterimol/B4: 7.29145 | Sterimol/L: 16.8549 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 546.467 | Positive charged surface: 418.479 | Negative charged surface: 127.988 | Volume: 272.75 | |||
| Hydrophobic surface: 243.249 | Hydrophilic surface: 303.218 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.