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| SMILES: | OC=1N(CC=C)C(=O)NC(=O)C=1/C(=N/c1ccc(cc1)C(=O)[O-])/CC |
| InChI: | InChI=1/C17H17N3O5/c1-3-9-20-15(22)13(14(21)19-17(20)25)12(4-2)18-11-7-5-10(6-8-11)16(23)24/h3,5-8,22H,1,4,9H2,2H3,(H,23,24)(H,19,21,25)/p-1/b18-12- |
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Potential Energy Epot(MMFF94)=12.7566 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 342.331 g/mol | logS: -3.46513 | SlogP: 1.04 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.347502 | Sterimol/B1: 2.34327 | Sterimol/B2: 2.3726 | Sterimol/B3: 6.70939 | |||
| Sterimol/B4: 8.07399 | Sterimol/L: 13.6454 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 569.711 | Positive charged surface: 311.707 | Negative charged surface: 258.004 | Volume: 312.625 | |||
| Hydrophobic surface: 288.309 | Hydrophilic surface: 281.402 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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