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| SMILES: | Fc1ccc(cc1)C(=O)\N=C(/Nc1nc(cc(n1)C)C)\NCCc1[nH+]c[nH]c1 |
| InChI: | InChI=1/C19H20FN7O/c1-12-9-13(2)25-19(24-12)27-18(22-8-7-16-10-21-11-23-16)26-17(28)14-3-5-15(20)6-4-14/h3-6,9-11H,7-8H2,1-2H3,(H,21,23)(H2,22,24,25,26,27,28)/p+1 |
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Potential Energy Epot(MMFF94)=5.53544 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 382.423 g/mol | logS: -4.66665 | SlogP: 1.81531 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0286261 | Sterimol/B1: 3.3027 | Sterimol/B2: 3.70237 | Sterimol/B3: 5.31246 | |||
| Sterimol/B4: 9.83251 | Sterimol/L: 16.9662 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 679.219 | Positive charged surface: 480.506 | Negative charged surface: 198.713 | Volume: 361.375 | |||
| Hydrophobic surface: 480.568 | Hydrophilic surface: 198.651 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 2 | |||
| 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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