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| SMILES: | O=C(NCc1cccnc1)C1C2CC(C=C2)C1C(=O)[O-] |
| InChI: | InChI=1/C15H16N2O3/c18-14(17-8-9-2-1-5-16-7-9)12-10-3-4-11(6-10)13(12)15(19)20/h1-5,7,10-13H,6,8H2,(H,17,18)(H,19,20)/p-1/t10-,11+,12+,13+/m1/s1 |
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Potential Energy Epot(MMFF94)=32.9266 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 271.296 g/mol | logS: -0.8738 | SlogP: 0.1524 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0727363 | Sterimol/B1: 3.06671 | Sterimol/B2: 3.48287 | Sterimol/B3: 3.97417 | |||
| Sterimol/B4: 5.67561 | Sterimol/L: 14.0621 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 476.154 | Positive charged surface: 317.543 | Negative charged surface: 158.611 | Volume: 254.75 | |||
| Hydrophobic surface: 332.259 | Hydrophilic surface: 143.895 | |||||
| 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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