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| SMILES: | O=C1NC(=O)Nc2nc3cc(NC(=O)CCC(=O)[O-])c(cc3nc12)C |
| InChI: | InChI=1/C15H13N5O5/c1-6-4-8-9(5-7(6)16-10(21)2-3-11(22)23)18-13-12(17-8)14(24)20-15(25)19-13/h4-5H,2-3H2,1H3,(H,16,21)(H,22,23)(H2,18,19,20,24,25)/p-1 |
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Potential Energy Epot(MMFF94)=28.1014 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 342.291 g/mol | logS: -2.08397 | SlogP: -0.31788 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.00713416 | Sterimol/B1: 2.37908 | Sterimol/B2: 2.38129 | Sterimol/B3: 2.40691 | |||
| Sterimol/B4: 7.93771 | Sterimol/L: 17.951 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 554.982 | Positive charged surface: 306.831 | Negative charged surface: 248.15 | Volume: 285.375 | |||
| Hydrophobic surface: 205.359 | Hydrophilic surface: 349.623 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | 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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