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CHEMBRIDGE-ZINC01162019

 MMsINC code: MMs00676286
Type: Neutral
Formula: C19H11F3N2O3
SMILES:   FC(F)(F)C=1Oc2c(ccc(O)c2)C(=O)C=1c1cn(nc1)-c1ccccc1
InChI:   InChI=1/C19H11F3N2O3/c20-19(21,22)18-16(17(26)14-7-6-13(25)8-15(14)27-18)11-9-23-24(10-11)12-4-2-1-3-5-12/h1-10,25H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.7602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.302 g/mol  logS: -5.43303  SlogP: 4.5465  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0455377  Sterimol/B1: 2.98933  Sterimol/B2: 3.08664  Sterimol/B3: 3.90208
  Sterimol/B4: 6.31583  Sterimol/L: 17.9318 
 
 Surface and Volume Properties
  Accessible surface: 571.728  Positive charged surface: 264.632  Negative charged surface: 307.096  Volume: 306.375
  Hydrophobic surface: 379.411  Hydrophilic surface: 192.317
 
 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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Ions/Tautomers related molecules: no related molecules available.