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| SMILES: | FC(F)(F)c1cc2ncc(nc2cc1)Nc1ccc(cc1)C(=O)NC(CCC(=O)[O-])C(=O) [O-] |
| InChI: | InChI=1/C21H17F3N4O5/c22-21(23,24)12-3-6-14-16(9-12)25-10-17(27-14)26-13-4-1-11(2-5-13)19(31)28-15(20(32)33)7-8-18(29)30/h1-6,9-10,15H,7-8H2,(H,26,27)(H,28,31)(H,29,30)(H,32,33)/p-2/t15-/m1/s1 |
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Potential Energy Epot(MMFF94)=121.241 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 460.368 g/mol | logS: -4.41461 | SlogP: 1.0821 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0558749 | Sterimol/B1: 2.81747 | Sterimol/B2: 4.22103 | Sterimol/B3: 5.73907 | |||
| Sterimol/B4: 8.64153 | Sterimol/L: 18.547 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 699.769 | Positive charged surface: 311.799 | Negative charged surface: 387.97 | Volume: 373.75 | |||
| Hydrophobic surface: 327.78 | Hydrophilic surface: 371.989 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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: 0 | ||||
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