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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2ncnc(NCc3ccc(N)cc3)c2nc1 |
| InChI: | InChI=1/C17H19N6O4/c18-10-3-1-9(2-4-10)5-19-15-12-16(21-7-20-15)23(8-22-12)17-14(26)13(25)11(6-24)27-17/h1-4,7-8,11,13-14,17,24-25H,5-6,18H2,(H,19,20,21)/q-1/t11-,13+,14-,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=78.2527 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 371.377 g/mol | logS: -2.59856 | SlogP: 0.4322 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0556362 | Sterimol/B1: 2.73208 | Sterimol/B2: 4.47396 | Sterimol/B3: 5.53906 | |||
| Sterimol/B4: 5.61341 | Sterimol/L: 18.135 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 621.803 | Positive charged surface: 427.882 | Negative charged surface: 193.921 | Volume: 328.375 | |||
| Hydrophobic surface: 330.948 | Hydrophilic surface: 290.855 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | 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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