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| SMILES: | O=C([O-])c1cc2ncnc(NC(CC(=O)N)C(=O)[O-])c2cc1 |
| InChI: | InChI=1/C13H12N4O5/c14-10(18)4-9(13(21)22)17-11-7-2-1-6(12(19)20)3-8(7)15-5-16-11/h1-3,5,9H,4H2,(H2,14,18)(H,19,20)(H,21,22)(H,15,16,17)/p-2/t9-/m1/s1 |
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Potential Energy Epot(MMFF94)=52.0655 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 302.246 g/mol | logS: -2.88876 | SlogP: -2.6009 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.158574 | Sterimol/B1: 2.84729 | Sterimol/B2: 3.48497 | Sterimol/B3: 3.99017 | |||
| Sterimol/B4: 6.50996 | Sterimol/L: 14.3924 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 477.843 | Positive charged surface: 232.1 | Negative charged surface: 242.38 | Volume: 252 | |||
| Hydrophobic surface: 157.89 | Hydrophilic surface: 319.953 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 4 | 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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