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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2nc(nc(N)c2nc1)NCCC=1CCCCC=1 |
| InChI: | InChI=1/C18H25N6O4/c19-15-12-16(23-18(22-15)20-7-6-10-4-2-1-3-5-10)24(9-21-12)17-14(27)13(26)11(8-25)28-17/h4,9,11,13-14,17,25-26H,1-3,5-8H2,(H3,19,20,22,23)/q-1/t11-,13-,14-,17-/m1/s1 |
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Potential Energy Epot(MMFF94)=33.2052 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 389.436 g/mol | logS: -3.39975 | SlogP: 0.8561 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0417409 | Sterimol/B1: 3.90597 | Sterimol/B2: 4.06942 | Sterimol/B3: 4.15443 | |||
| Sterimol/B4: 6.95283 | Sterimol/L: 20.0776 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 666.288 | Positive charged surface: 494.924 | Negative charged surface: 171.364 | Volume: 358.375 | |||
| Hydrophobic surface: 382.684 | Hydrophilic surface: 283.604 | |||||
| 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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