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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2ncnc(O)c2nc1NCc1ccccc1 |
| InChI: | InChI=1/C17H18N5O5/c23-7-10-12(24)13(25)16(27-10)22-14-11(15(26)20-8-19-14)21-17(22)18-6-9-4-2-1-3-5-9/h1-5,8,10,12-13,16,23-24H,6-7H2,(H,18,21)(H,19,20,26)/q-1/t10-,12+,13+,16+/m0/s1 |
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Potential Energy Epot(MMFF94)=59.3301 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 372.361 g/mol | logS: -3.11747 | SlogP: 0.5556 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.115199 | Sterimol/B1: 3.76933 | Sterimol/B2: 3.99241 | Sterimol/B3: 4.13599 | |||
| Sterimol/B4: 8.4332 | Sterimol/L: 14.7464 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 599.521 | Positive charged surface: 385.174 | Negative charged surface: 214.346 | Volume: 324.875 | |||
| Hydrophobic surface: 338.104 | Hydrophilic surface: 261.417 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 7 | 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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