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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2NC(=O)NC(=O)c2nc1 |
| InChI: | InChI=1/C10H11N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-16H,1H2,(H2,12,13,18,19)/q-1/t3-,5-,6-,9-/m1/s1 |
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Potential Energy Epot(MMFF94)=22.8173 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 283.22 g/mol | logS: -0.53642 | SlogP: -1.6964 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0688886 | Sterimol/B1: 2.19911 | Sterimol/B2: 2.7175 | Sterimol/B3: 3.70828 | |||
| Sterimol/B4: 6.55028 | Sterimol/L: 12.5689 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 439.29 | Positive charged surface: 261.052 | Negative charged surface: 178.238 | Volume: 218.375 | |||
| Hydrophobic surface: 165.717 | Hydrophilic surface: 273.573 | |||||
| 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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