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| SMILES: | FC(F)(F)c1cc(ccc1N(Cc1nc2c(nc(nc2N)N)nc1)C)C(=O)NC(CCC(=O)[O -])C(=O)[O-] |
| InChI: | InChI=1/C21H21F3N8O5/c1-32(8-10-7-27-17-15(28-10)16(25)30-20(26)31-17)13-4-2-9(6-11(13)21(22,23)24)18(35)29-12(19(36)37)3-5-14(33)34/h2,4,6-7,12H,3,5,8H2,1H3,(H,29,35)(H,33,34)(H,36,37)(H4,25,26,27,30,31)/p-2/t12-/m0/s1 |
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Potential Energy Epot(MMFF94)=108.545 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 520.428 g/mol | logS: -4.82594 | SlogP: -0.8043 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0903133 | Sterimol/B1: 2.22451 | Sterimol/B2: 4.27844 | Sterimol/B3: 5.438 | |||
| Sterimol/B4: 8.01836 | Sterimol/L: 20.575 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 736.437 | Positive charged surface: 408.315 | Negative charged surface: 328.122 | Volume: 418.375 | |||
| Hydrophobic surface: 259.922 | Hydrophilic surface: 476.515 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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