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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2nc(N)cc(NN=C(C)C)c2nc1 |
| InChI: | InChI=1/C14H19N6O4/c1-6(2)18-19-7-3-9(15)17-13-10(7)16-5-20(13)14-12(23)11(22)8(4-21)24-14/h3,5,8,11-12,14,21-22H,4H2,1-2H3,(H3,15,17,19)/q-1/t8-,11+,12+,14-/m0/s1 |
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Potential Energy Epot(MMFF94)=72.2374 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 335.344 g/mol | logS: -1.51341 | SlogP: -0.0336 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0546207 | Sterimol/B1: 2.02948 | Sterimol/B2: 4.20796 | Sterimol/B3: 4.28786 | |||
| Sterimol/B4: 8.47113 | Sterimol/L: 16.2467 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 570.519 | Positive charged surface: 393.426 | Negative charged surface: 177.093 | Volume: 298.625 | |||
| Hydrophobic surface: 335.167 | Hydrophilic surface: 235.352 | |||||
| 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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