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| SMILES: | O=C1N(C(=NC(C1)C(=O)[O-])NCCc1c2c([nH]c1)cccc2)c1nc(cc(n1)C) C |
| InChI: | InChI=1/C21H22N6O3/c1-12-9-13(2)25-21(24-12)27-18(28)10-17(19(29)30)26-20(27)22-8-7-14-11-23-16-6-4-3-5-15(14)16/h3-6,9,11,17,23H,7-8,10H2,1-2H3,(H,22,26)(H,29,30)/p-1/t17-/m1/s1 |
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Potential Energy Epot(MMFF94)=39.0745 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 405.438 g/mol | logS: -4.34198 | SlogP: 0.61821 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0828339 | Sterimol/B1: 2.16286 | Sterimol/B2: 4.57619 | Sterimol/B3: 4.65295 | |||
| Sterimol/B4: 11.2073 | Sterimol/L: 17.4678 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 684.934 | Positive charged surface: 408.893 | Negative charged surface: 271.997 | Volume: 377.625 | |||
| Hydrophobic surface: 479.85 | Hydrophilic surface: 205.084 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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