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CHEMBLOCK-ZINC04776404

 MMsINC code: MMs00579025
Type: Neutral
Formula: C14H9F3N2O2
SMILES:   FC(F)(F)c1nccc2N(C=CC(=O)c12)Cc1occc1
InChI:   InChI=1/C14H9F3N2O2/c15-14(16,17)13-12-10(3-5-18-13)19(6-4-11(12)20)8-9-2-1-7-21-9/h1-7H,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.2457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.232 g/mol  logS: -3.50941  SlogP: 3.9879  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.140218  Sterimol/B1: 2.2854  Sterimol/B2: 4.01983  Sterimol/B3: 4.77901
  Sterimol/B4: 6.01279  Sterimol/L: 12.7787 
 
 Surface and Volume Properties
  Accessible surface: 453.135  Positive charged surface: 214.777  Negative charged surface: 238.358  Volume: 238.5
  Hydrophobic surface: 301.427  Hydrophilic surface: 151.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.