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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2nc(nc(N)c2nc1)NCCC1CCCCC1 |
| InChI: | InChI=1/C18H27N6O4/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/h9-11,13-14,17,25-26H,1-8H2,(H3,19,20,22,23)/q-1/t11-,13-,14-,17-/m1/s1 |
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Potential Energy Epot(MMFF94)=32.3923 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 391.452 g/mol | logS: -4.43544 | SlogP: 0.936 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0329326 | Sterimol/B1: 3.71377 | Sterimol/B2: 4.26034 | Sterimol/B3: 4.32993 | |||
| Sterimol/B4: 6.96974 | Sterimol/L: 20.1372 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 666.29 | Positive charged surface: 508.239 | Negative charged surface: 158.051 | Volume: 362.625 | |||
| Hydrophobic surface: 397.509 | Hydrophilic surface: 268.781 | |||||
| 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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