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| SMILES: | OC=1N(CC=C)C(=O)NC(=O)C=1/C(=N/c1cc(ccc1)C(=O)[O-])/CC |
| InChI: | InChI=1/C17H17N3O5/c1-3-8-20-15(22)13(14(21)19-17(20)25)12(4-2)18-11-7-5-6-10(9-11)16(23)24/h3,5-7,9,22H,1,4,8H2,2H3,(H,23,24)(H,19,21,25)/p-1/b18-12- |
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Potential Energy Epot(MMFF94)=12.1413 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: 0.410231 | Sterimol/B1: 2.40586 | Sterimol/B2: 2.53223 | Sterimol/B3: 6.86251 | |||
| Sterimol/B4: 7.73019 | Sterimol/L: 13.1921 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 566.616 | Positive charged surface: 308.758 | Negative charged surface: 257.858 | Volume: 313.875 | |||
| Hydrophobic surface: 289.569 | Hydrophilic surface: 277.047 | |||||
| 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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