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| SMILES: | FC(F)(C(Nc1ncnc2n(cnc12)C1OC(CO)C(O)C1[O-])C(=O)[O-])C(=O)[O -] |
| InChI: | InChI=1/C14H14F2N5O8/c15-14(16,13(27)28)8(12(25)26)20-9-5-10(18-2-17-9)21(3-19-5)11-7(24)6(23)4(1-22)29-11/h2-4,6-8,11,22-23H,1H2,(H,25,26)(H,27,28)(H,17,18,20)/q-1/p-2/t4-,6+,7+,8-,11+/m0/s1 |
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Potential Energy Epot(MMFF94)=140.503 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 416.273 g/mol | logS: -2.3257 | SlogP: -3.693 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.08446 | Sterimol/B1: 2.51351 | Sterimol/B2: 3.51244 | Sterimol/B3: 5.18179 | |||
| Sterimol/B4: 6.1828 | Sterimol/L: 16.6676 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 590.798 | Positive charged surface: 297.093 | Negative charged surface: 293.705 | Volume: 307.125 | |||
| Hydrophobic surface: 181.617 | Hydrophilic surface: 409.181 | |||||
| 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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