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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2ncnc(Nc3ccc(OC)cc3)c2nc1 |
| InChI: | InChI=1/C17H18N5O5/c1-26-10-4-2-9(3-5-10)21-15-12-16(19-7-18-15)22(8-20-12)17-14(25)13(24)11(6-23)27-17/h2-5,7-8,11,13-14,17,23-24H,6H2,1H3,(H,18,19,21)/q-1/t11-,13+,14+,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=82.2307 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 372.361 g/mol | logS: -2.98402 | SlogP: 0.7237 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0237626 | Sterimol/B1: 3.44693 | Sterimol/B2: 3.45421 | Sterimol/B3: 3.95864 | |||
| Sterimol/B4: 5.9492 | Sterimol/L: 20.071 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 615.447 | Positive charged surface: 432.193 | Negative charged surface: 183.254 | Volume: 329.375 | |||
| Hydrophobic surface: 399.609 | Hydrophilic surface: 215.838 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 7 | 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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