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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2ncnc(NC(C(C(=O)[O-])(C)C)C(=O)[O-])c 2nc1 |
| InChI: | InChI=1/C16H20N5O8/c1-16(2,15(27)28)10(14(25)26)20-11-7-12(18-4-17-11)21(5-19-7)13-9(24)8(23)6(3-22)29-13/h4-6,8-10,13,22-23H,3H2,1-2H3,(H,25,26)(H,27,28)(H,17,18,20)/q-1/p-2/t6-,8+,9+,10+,13-/m0/s1 |
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Potential Energy Epot(MMFF94)=124.465 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 408.347 g/mol | logS: -1.90782 | SlogP: -3.722 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0580819 | Sterimol/B1: 2.40669 | Sterimol/B2: 3.8187 | Sterimol/B3: 4.87302 | |||
| Sterimol/B4: 7.14583 | Sterimol/L: 17.282 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 607.241 | Positive charged surface: 357.833 | Negative charged surface: 249.407 | Volume: 337.5 | |||
| Hydrophobic surface: 257.896 | Hydrophilic surface: 349.345 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 5 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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