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| SMILES: | OC1(CC2=NNC(=O)C2C(C1C(OCC)=O)c1cc([N+](=O)[O-])ccc1)C |
| InChI: | InChI=1/C17H19N3O6/c1-3-26-16(22)14-12(9-5-4-6-10(7-9)20(24)25)13-11(8-17(14,2)23)18-19-15(13)21/h4-7,12-14,23H,3,8H2,1-2H3,(H,19,21)/t12-,13+,14-,17+/m0/s1 |
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Potential Energy Epot(MMFF94)=98.9279 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 361.354 g/mol | logS: -3.34792 | SlogP: 1.1144 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.220729 | Sterimol/B1: 2.78388 | Sterimol/B2: 4.17857 | Sterimol/B3: 4.73331 | |||
| Sterimol/B4: 8.882 | Sterimol/L: 12.6299 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 559.923 | Positive charged surface: 324.397 | Negative charged surface: 235.526 | Volume: 314 | |||
| Hydrophobic surface: 293.494 | Hydrophilic surface: 266.429 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | 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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