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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2ncnc(N)c2cc1 |
| InChI: | InChI=1/C11H13N4O4/c12-9-5-1-2-15(10(5)14-4-13-9)11-8(18)7(17)6(3-16)19-11/h1-2,4,6-8,11,16-17H,3H2,(H2,12,13,14)/q-1/t6-,7-,8-,11-/m1/s1 |
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Potential Energy Epot(MMFF94)=42.8171 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 265.249 g/mol | logS: -1.37696 | SlogP: -0.8413 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0762201 | Sterimol/B1: 2.43261 | Sterimol/B2: 3.3415 | Sterimol/B3: 3.61242 | |||
| Sterimol/B4: 6.1092 | Sterimol/L: 13.4032 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 444.659 | Positive charged surface: 284.707 | Negative charged surface: 154.78 | Volume: 225.625 | |||
| Hydrophobic surface: 178.826 | Hydrophilic surface: 265.833 | |||||
| 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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