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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2nc(nc(Nc3ccccc3)c2nc1)N |
| InChI: | InChI=1/C16H17N6O4/c17-16-20-13(19-8-4-2-1-3-5-8)10-14(21-16)22(7-18-10)15-12(25)11(24)9(6-23)26-15/h1-5,7,9,11-12,15,23-24H,6H2,(H3,17,19,20,21)/q-1/t9-,11+,12+,15-/m0/s1 |
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Potential Energy Epot(MMFF94)=47.1582 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 357.35 g/mol | logS: -3.25626 | SlogP: 0.2973 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0329441 | Sterimol/B1: 3.57408 | Sterimol/B2: 3.68754 | Sterimol/B3: 4.04101 | |||
| Sterimol/B4: 6.25175 | Sterimol/L: 17.9504 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 587.334 | Positive charged surface: 384.114 | Negative charged surface: 203.22 | Volume: 311.875 | |||
| Hydrophobic surface: 338.697 | Hydrophilic surface: 248.637 | |||||
| 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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