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| SMILES: | FC(F)(F)c1cc(ccc1)-c1nc(nc(NCCCn2ccnc2)c1)C |
| InChI: | InChI=1/C18H18F3N5/c1-13-24-16(14-4-2-5-15(10-14)18(19,20)21)11-17(25-13)23-6-3-8-26-9-7-22-12-26/h2,4-5,7,9-12H,3,6,8H2,1H3,(H,23,24,25) |
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Potential Energy Epot(MMFF94)=46.6808 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 361.371 g/mol | logS: -4.33382 | SlogP: 4.74742 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0253939 | Sterimol/B1: 2.18189 | Sterimol/B2: 3.41105 | Sterimol/B3: 3.80649 | |||
| Sterimol/B4: 9.70294 | Sterimol/L: 19.0243 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 633.882 | Positive charged surface: 373.883 | Negative charged surface: 254.606 | Volume: 325.375 | |||
| Hydrophobic surface: 424.958 | Hydrophilic surface: 208.924 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| 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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