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| SMILES: | FC(F)(F)c1cc2nc(Nc3ccc(cc3)C(=O)NC(CCC(=O)[O-])C(=O)[O-])cnc 2cc1 |
| InChI: | InChI=1/C21H17F3N4O5/c22-21(23,24)12-3-6-14-16(9-12)27-17(10-25-14)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)=119.233 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: 0.0523349 | Sterimol/B1: 2.30339 | Sterimol/B2: 2.83435 | Sterimol/B3: 5.78216 | |||
| Sterimol/B4: 9.00078 | Sterimol/L: 17.6776 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 688.41 | Positive charged surface: 299.145 | Negative charged surface: 389.265 | Volume: 374.125 | |||
| Hydrophobic surface: 316.863 | Hydrophilic surface: 371.547 | |||||
| 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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