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| SMILES: | s1c[n+](Cc2cnc(nc2N)C(F)(F)F)c(C)c1CCOP(=O)([O-])[O-] |
| InChI: | InChI=1/C12H14F3N4O4PS/c1-7-9(2-3-23-24(20,21)22)25-6-19(7)5-8-4-17-11(12(13,14)15)18-10(8)16/h4,6H,2-3,5H2,1H3,(H3-,16,17,18,20,21,22)/p-1 |
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Potential Energy Epot(MMFF94)=20.0718 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 397.294 g/mol | logS: -1.94482 | SlogP: -0.32121 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0906445 | Sterimol/B1: 2.7788 | Sterimol/B2: 3.28912 | Sterimol/B3: 5.08672 | |||
| Sterimol/B4: 5.26959 | Sterimol/L: 16.8993 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 554.369 | Positive charged surface: 252.5 | Negative charged surface: 301.869 | Volume: 297.5 | |||
| Hydrophobic surface: 210.536 | Hydrophilic surface: 343.833 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 3 | Basic groups: 1 | |||
| 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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