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| SMILES: | O1C(CO)C(OC)C([O-])C1n1c2ncnc(N)c2nc1 |
| InChI: | InChI=1/C11H14N5O4/c1-19-8-5(2-17)20-11(7(8)18)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17H,2H2,1H3,(H2,12,13,14)/q-1/t5-,7+,8-,11-/m0/s1 |
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Potential Energy Epot(MMFF94)=63.837 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 280.264 g/mol | logS: -1.37938 | SlogP: -0.7922 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0538817 | Sterimol/B1: 2.68895 | Sterimol/B2: 2.76619 | Sterimol/B3: 4.3938 | |||
| Sterimol/B4: 6.65958 | Sterimol/L: 14.0675 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 472.99 | Positive charged surface: 356.482 | Negative charged surface: 116.508 | Volume: 240.25 | |||
| Hydrophobic surface: 235.449 | Hydrophilic surface: 237.541 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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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