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| SMILES: | O1C(CO)C(O)C([O-])C1n1ncc2c1ncnc2NCc1ccccc1 |
| InChI: | InChI=1/C17H18N5O4/c23-8-12-13(24)14(25)17(26-12)22-16-11(7-21-22)15(19-9-20-16)18-6-10-4-2-1-3-5-10/h1-5,7,9,12-14,17,23-24H,6,8H2,(H,18,19,20)/q-1/t12-,13+,14-,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=75.8524 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 356.362 g/mol | logS: -2.7407 | SlogP: 0.85 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0595538 | Sterimol/B1: 2.70047 | Sterimol/B2: 3.74726 | Sterimol/B3: 4.07238 | |||
| Sterimol/B4: 7.27543 | Sterimol/L: 17.5167 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 606.21 | Positive charged surface: 402.993 | Negative charged surface: 197.292 | Volume: 323.125 | |||
| Hydrophobic surface: 400.247 | Hydrophilic surface: 205.963 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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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