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| SMILES: | O=C(NC(CCC(=O)[O-])C(=O)[O-])c1ccc(Nc2ncccc2)cc1 |
| InChI: | InChI=1/C17H17N3O5/c21-15(22)9-8-13(17(24)25)20-16(23)11-4-6-12(7-5-11)19-14-3-1-2-10-18-14/h1-7,10,13H,8-9H2,(H,18,19)(H,20,23)(H,21,22)(H,24,25)/p-2/t13-/m0/s1 |
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Potential Energy Epot(MMFF94)=76.0019 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 341.323 g/mol | logS: -2.80072 | SlogP: -0.7964 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0676247 | Sterimol/B1: 3.94171 | Sterimol/B2: 4.28097 | Sterimol/B3: 4.35079 | |||
| Sterimol/B4: 5.19701 | Sterimol/L: 17.7568 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 590.31 | Positive charged surface: 309.266 | Negative charged surface: 281.045 | Volume: 309.125 | |||
| Hydrophobic surface: 348.89 | Hydrophilic surface: 241.42 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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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