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| SMILES: | FC(F)(F)C(=O)N(Cc1nc2c(nc1)N=C(NC2=O)N)c1ccc(cc1)C(=O)NC(CCC (=O)[O-])C(=O)[O-] |
| InChI: | InChI=1/C21H18F3N7O7/c22-21(23,24)19(38)31(8-10-7-26-15-14(27-10)17(35)30-20(25)29-15)11-3-1-9(2-4-11)16(34)28-12(18(36)37)5-6-13(32)33/h1-4,7,12H,5-6,8H2,(H,28,34)(H,32,33)(H,36,37)(H3,25,26,29,30,35)/p-2/t12-/m0/s1 |
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Potential Energy Epot(MMFF94)=118.409 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 535.395 g/mol | logS: -3.92887 | SlogP: -1.6736 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.129406 | Sterimol/B1: 3.29596 | Sterimol/B2: 3.72574 | Sterimol/B3: 5.91949 | |||
| Sterimol/B4: 10.8816 | Sterimol/L: 15.7991 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 741.518 | Positive charged surface: 347.686 | Negative charged surface: 393.832 | Volume: 419.375 | |||
| Hydrophobic surface: 204.509 | Hydrophilic surface: 537.009 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | 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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