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| SMILES: | O=C1NC(=O)NC(=O)C1=CNC(Cc1c2c([nH]c1)cccc2)C(=O)[O-] |
| InChI: | InChI=1/C16H14N4O5/c21-13-10(14(22)20-16(25)19-13)7-18-12(15(23)24)5-8-6-17-11-4-2-1-3-9(8)11/h1-4,6-7,12,17-18H,5H2,(H,23,24)(H2,19,20,21,22,25)/p-1/t12-/m0/s1 |
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Potential Energy Epot(MMFF94)=17.2745 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 341.303 g/mol | logS: -2.95245 | SlogP: -1.33163 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.185703 | Sterimol/B1: 2.17115 | Sterimol/B2: 3.46441 | Sterimol/B3: 5.86494 | |||
| Sterimol/B4: 9.17442 | Sterimol/L: 13.3352 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 534.326 | Positive charged surface: 275.679 | Negative charged surface: 255.835 | Volume: 291.875 | |||
| Hydrophobic surface: 220.206 | Hydrophilic surface: 314.12 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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