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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2ncnc(N)c2nc1NCc1ccccc1 |
| InChI: | InChI=1/C17H19N6O4/c18-14-11-15(21-8-20-14)23(16-13(26)12(25)10(7-24)27-16)17(22-11)19-6-9-4-2-1-3-5-9/h1-5,8,10,12-13,16,24-25H,6-7H2,(H,19,22)(H2,18,20,21)/q-1/t10-,12+,13+,16+/m0/s1 |
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Potential Energy Epot(MMFF94)=60.5129 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 371.377 g/mol | logS: -3.2003 | SlogP: 0.4322 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.115026 | Sterimol/B1: 3.75966 | Sterimol/B2: 3.99221 | Sterimol/B3: 4.72478 | |||
| Sterimol/B4: 8.3154 | Sterimol/L: 14.9941 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 610.158 | Positive charged surface: 409.562 | Negative charged surface: 200.596 | Volume: 330.875 | |||
| Hydrophobic surface: 339.93 | Hydrophilic surface: 270.228 | |||||
| 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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