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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2ncnc(Nc3ccc(cc3)C)c2nc1 |
| InChI: | InChI=1/C17H18N5O4/c1-9-2-4-10(5-3-9)21-15-12-16(19-7-18-15)22(8-20-12)17-14(25)13(24)11(6-23)26-17/h2-5,7-8,11,13-14,17,23-24H,6H2,1H3,(H,18,19,21)/q-1/t11-,13+,14+,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=75.9486 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 356.362 g/mol | logS: -3.40756 | SlogP: 1.02352 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0259227 | Sterimol/B1: 3.35585 | Sterimol/B2: 3.89926 | Sterimol/B3: 4.0344 | |||
| Sterimol/B4: 5.23011 | Sterimol/L: 18.8658 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 593.008 | Positive charged surface: 395.406 | Negative charged surface: 197.602 | Volume: 319.625 | |||
| Hydrophobic surface: 391.962 | Hydrophilic surface: 201.046 | |||||
| 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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