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| SMILES: | FC(F)(F)c1cc(NC(=O)C(Cc2ccccc2C)c2nnn[n-]2)ccc1 |
| InChI: | InChI=1/C18H16F3N5O/c1-11-5-2-3-6-12(11)9-15(16-23-25-26-24-16)17(27)22-14-8-4-7-13(10-14)18(19,20)21/h2-8,10,15H,9H2,1H3,(H2,22,23,24,25,26,27)/p-1/t15-/m1/s1 |
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Potential Energy Epot(MMFF94)=45.4352 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 374.346 g/mol | logS: -4.45753 | SlogP: 3.43249 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.088091 | Sterimol/B1: 2.13914 | Sterimol/B2: 3.25981 | Sterimol/B3: 4.44235 | |||
| Sterimol/B4: 8.23757 | Sterimol/L: 17.1184 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 595.026 | Positive charged surface: 220.556 | Negative charged surface: 374.47 | Volume: 322.125 | |||
| Hydrophobic surface: 368.939 | Hydrophilic surface: 226.087 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | 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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