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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2ncnc(NC3C4CC(C3)CC4)c2nc1 |
| InChI: | InChI=1/C17H22N5O4/c23-5-11-13(24)14(25)17(26-11)22-7-20-12-15(18-6-19-16(12)22)21-10-4-8-1-2-9(10)3-8/h6-11,13-14,17,23-24H,1-5H2,(H,18,19,21)/q-1/t8-,9+,10+,11-,13-,14-,17-/m1/s1 |
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Potential Energy Epot(MMFF94)=76.6532 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 360.394 g/mol | logS: -2.68065 | SlogP: 0.572 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0465653 | Sterimol/B1: 2.49169 | Sterimol/B2: 2.7059 | Sterimol/B3: 4.55612 | |||
| Sterimol/B4: 6.98897 | Sterimol/L: 17.5697 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 591.069 | Positive charged surface: 432.444 | Negative charged surface: 158.625 | Volume: 323.5 | |||
| Hydrophobic surface: 378.468 | Hydrophilic surface: 212.601 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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