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| SMILES: | FC(F)(F)c1cc(NC(=O)C(Cc2ccc(cc2)C)c2nnn[n-]2)ccc1 |
| InChI: | InChI=1/C18H16F3N5O/c1-11-5-7-12(8-6-11)9-15(16-23-25-26-24-16)17(27)22-14-4-2-3-13(10-14)18(19,20)21/h2-8,10,15H,9H2,1H3,(H2,22,23,24,25,26,27)/p-1/t15-/m0/s1 |
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Potential Energy Epot(MMFF94)=44.106 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: 0.0699069 | Sterimol/B1: 2.59844 | Sterimol/B2: 4.64966 | Sterimol/B3: 4.88952 | |||
| Sterimol/B4: 5.52545 | Sterimol/L: 18.1251 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 602.719 | Positive charged surface: 237.776 | Negative charged surface: 364.943 | Volume: 322.875 | |||
| Hydrophobic surface: 375.328 | Hydrophilic surface: 227.391 | |||||
| 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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