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| SMILES: | O=C1N(C(Cc2nc[nH]c2)C(=O)[O-])C(=O)C2C1C1c3c(C2c2c1cccc2)ccc c3 |
| InChI: | InChI=1/C24H19N3O4/c28-22-20-18-13-5-1-2-6-14(13)19(16-8-4-3-7-15(16)18)21(20)23(29)27(22)17(24(30)31)9-12-10-25-11-26-12/h1-8,10-11,17-21H,9H2,(H,25,26)(H,30,31)/p-1/t17-,18-,19+,20-,21+/m0/s1 |
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Potential Energy Epot(MMFF94)=75.104 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 412.425 g/mol | logS: -4.20169 | SlogP: 0.96287 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.198998 | Sterimol/B1: 2.60983 | Sterimol/B2: 3.16302 | Sterimol/B3: 5.202 | |||
| Sterimol/B4: 8.73726 | Sterimol/L: 13.611 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 603.589 | Positive charged surface: 367.21 | Negative charged surface: 236.379 | Volume: 372 | |||
| Hydrophobic surface: 441.272 | Hydrophilic surface: 162.317 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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