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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2ncnc(NC3CC(N(O)C(C3)(C)C)(C)C)c2nc1 |
| InChI: | InChI=1/C19H29N6O5/c1-18(2)5-10(6-19(3,4)25(18)29)23-15-12-16(21-8-20-15)24(9-22-12)17-14(28)13(27)11(7-26)30-17/h8-11,13-14,17,26-27,29H,5-7H2,1-4H3,(H,20,21,23)/q-1/t11-,13+,14+,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=79.7025 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 421.478 g/mol | logS: -2.54133 | SlogP: 0.7942 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0706459 | Sterimol/B1: 2.07745 | Sterimol/B2: 3.89698 | Sterimol/B3: 5.51221 | |||
| Sterimol/B4: 6.32028 | Sterimol/L: 18.5557 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 668.8 | Positive charged surface: 491.918 | Negative charged surface: 176.882 | Volume: 387.125 | |||
| Hydrophobic surface: 384.771 | Hydrophilic surface: 284.029 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 8 | 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: 1 | Oprea's lead like rule: 1 | ||||
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