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| SMILES: | O=C1NC(=O)NN=C1NC(C(=O)N\N=C/c1ccc(cc1)C(O)=O)C |
| InChI: | InChI=1/C14H14N6O5/c1-7(16-10-12(22)17-14(25)20-18-10)11(21)19-15-6-8-2-4-9(5-3-8)13(23)24/h2-7H,1H3,(H,16,18)(H,19,21)(H,23,24)(H2,17,20,22,25)/b15-6-/t7-/m1/s1 |
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Potential Energy Epot(MMFF94)=122.782 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 346.303 g/mol | logS: -2.99606 | SlogP: -1.0341 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0354349 | Sterimol/B1: 1.969 | Sterimol/B2: 4.39618 | Sterimol/B3: 4.5376 | |||
| Sterimol/B4: 5.8936 | Sterimol/L: 16.6306 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 577.623 | Positive charged surface: 326.286 | Negative charged surface: 251.337 | Volume: 292 | |||
| Hydrophobic surface: 191.025 | Hydrophilic surface: 386.598 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules
