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| SMILES: | Clc1cnc(nc1)Nc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O |
| InChI: | InChI=1/C16H15ClN4O5/c17-10-7-18-16(19-8-10)20-11-3-1-9(2-4-11)14(24)21-12(15(25)26)5-6-13(22)23/h1-4,7-8,12H,5-6H2,(H,21,24)(H,22,23)(H,25,26)(H,18,19,20)/t12-/m1/s1 |
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Potential Energy Epot(MMFF94)=56.5799 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 378.772 g/mol | logS: -3.46559 | SlogP: 1.9214 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0671235 | Sterimol/B1: 3.61483 | Sterimol/B2: 3.65185 | Sterimol/B3: 4.58939 | |||
| Sterimol/B4: 7.02621 | Sterimol/L: 18.2852 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 621.444 | Positive charged surface: 349.282 | Negative charged surface: 272.162 | Volume: 318.25 | |||
| Hydrophobic surface: 353.082 | Hydrophilic surface: 268.362 | |||||
| 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules
