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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2nccc(N)c2nc1 |
| InChI: | InChI=1/C11H13N4O4/c12-5-1-2-13-10-7(5)14-4-15(10)11-9(18)8(17)6(3-16)19-11/h1-2,4,6,8-9,11,16-17H,3H2,(H2,12,13)/q-1/t6-,8+,9+,11+/m0/s1 |
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Potential Energy Epot(MMFF94)=64.696 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 265.249 g/mol | logS: -1.0345 | SlogP: -0.8413 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.107458 | Sterimol/B1: 3.18807 | Sterimol/B2: 3.33556 | Sterimol/B3: 4.53226 | |||
| Sterimol/B4: 4.59453 | Sterimol/L: 13.8181 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 453.192 | Positive charged surface: 319.656 | Negative charged surface: 133.536 | Volume: 227.375 | |||
| Hydrophobic surface: 244.203 | Hydrophilic surface: 208.989 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | 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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