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| SMILES: | O=C(NCc1cccnc1)C1C2C=CC(C1C(=O)[O-])C2=C(C)C |
| InChI: | InChI=1/C18H20N2O3/c1-10(2)14-12-5-6-13(14)16(18(22)23)15(12)17(21)20-9-11-4-3-7-19-8-11/h3-8,12-13,15-16H,9H2,1-2H3,(H,20,21)(H,22,23)/p-1/t12-,13+,15-,16+/m1/s1 |
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Potential Energy Epot(MMFF94)=49.6652 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 311.361 g/mol | logS: -1.83865 | SlogP: 1.0987 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.108321 | Sterimol/B1: 2.21034 | Sterimol/B2: 3.12552 | Sterimol/B3: 5.38797 | |||
| Sterimol/B4: 6.85232 | Sterimol/L: 16.0678 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 545.709 | Positive charged surface: 357.564 | Negative charged surface: 188.145 | Volume: 301.875 | |||
| Hydrophobic surface: 408.952 | Hydrophilic surface: 136.757 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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