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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2ncnc(NC(Cc3ccccc3)C)c2nc1 |
| InChI: | InChI=1/C19H22N5O4/c1-11(7-12-5-3-2-4-6-12)23-17-14-18(21-9-20-17)24(10-22-14)19-16(27)15(26)13(8-25)28-19/h2-6,9-11,13,15-16,19,25-26H,7-8H2,1H3,(H,20,21,23)/q-1/t11-,13-,15-,16-,19-/m1/s1 |
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Potential Energy Epot(MMFF94)=78.2831 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 384.416 g/mol | logS: -3.26636 | SlogP: 1.01457 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0884294 | Sterimol/B1: 2.1987 | Sterimol/B2: 2.65396 | Sterimol/B3: 5.68151 | |||
| Sterimol/B4: 8.68488 | Sterimol/L: 16.0566 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 636.221 | Positive charged surface: 420.049 | Negative charged surface: 216.173 | Volume: 358.625 | |||
| Hydrophobic surface: 419.228 | Hydrophilic surface: 216.993 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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