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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)=74.4632 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: 0.0538061 | Sterimol/B1: 2.03881 | Sterimol/B2: 3.76323 | Sterimol/B3: 4.11638 | |||
| Sterimol/B4: 8.49611 | Sterimol/L: 16.2651 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 573.979 | Positive charged surface: 397.849 | Negative charged surface: 176.13 | Volume: 299.25 | |||
| Hydrophobic surface: 328.411 | Hydrophilic surface: 245.568 | |||||
| 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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