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| SMILES: | O1C(CO)C(O)C(O)C1n1c2nc(nc(N)c2nc1)NCCC=1CCCCC=1 |
| InChI: | InChI=1/C18H26N6O4/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/h4,9,11,13-14,17,25-27H,1-3,5-8H2,(H3,19,20,22,23)/t11-,13-,14-,17-/m1/s1 |
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Potential Energy Epot(MMFF94)=70.7742 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 390.444 g/mol | logS: -3.32823 | SlogP: 0.4179 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0357351 | Sterimol/B1: 3.24661 | Sterimol/B2: 3.65205 | Sterimol/B3: 3.73706 | |||
| Sterimol/B4: 7.1311 | Sterimol/L: 20.7483 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 680.071 | Positive charged surface: 545.156 | Negative charged surface: 134.915 | Volume: 361.25 | |||
| Hydrophobic surface: 380.303 | Hydrophilic surface: 299.768 | |||||
| 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules
