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| SMILES: | O1C(C(=O)NC)C(O)C([O-])C1n1c2ncnc(N)c2nc1 |
| InChI: | InChI=1/C11H13N6O4/c1-13-10(20)7-5(18)6(19)11(21-7)17-3-16-4-8(12)14-2-15-9(4)17/h2-3,5-7,11,18H,1H3,(H,13,20)(H2,12,14,15)/q-1/t5-,6-,7+,11-/m1/s1 |
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Potential Energy Epot(MMFF94)=53.7728 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 293.263 g/mol | logS: -1.40931 | SlogP: -1.6926 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0603318 | Sterimol/B1: 2.87721 | Sterimol/B2: 3.03193 | Sterimol/B3: 3.88736 | |||
| Sterimol/B4: 6.69684 | Sterimol/L: 15.032 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 484.408 | Positive charged surface: 350.259 | Negative charged surface: 134.149 | Volume: 244.5 | |||
| Hydrophobic surface: 198.799 | Hydrophilic surface: 285.609 | |||||
| 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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