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| SMILES: | O=C1N(C=Nc2c1cccc2)C(CC(C)C)C(=O)NC(CC(=O)[O-])C(=O)[O-] |
| InChI: | InChI=1/C18H21N3O6/c1-10(2)7-14(16(24)20-13(18(26)27)8-15(22)23)21-9-19-12-6-4-3-5-11(12)17(21)25/h3-6,9-10,13-14H,7-8H2,1-2H3,(H,20,24)(H,22,23)(H,26,27)/p-2/t13-,14-/m0/s1 |
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Potential Energy Epot(MMFF94)=62.4455 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 373.365 g/mol | logS: -4.10823 | SlogP: -1.4084 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.15595 | Sterimol/B1: 2.3773 | Sterimol/B2: 3.04213 | Sterimol/B3: 5.48204 | |||
| Sterimol/B4: 8.94944 | Sterimol/L: 16.1658 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 599.936 | Positive charged surface: 318.099 | Negative charged surface: 281.837 | Volume: 335.125 | |||
| Hydrophobic surface: 335.241 | Hydrophilic surface: 264.695 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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