logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC06469647

 MMsINC code: MMs03751173
Type: Neutral
Formula: C21H16F3N3O
SMILES:   FC(F)(F)c1ccc(cc1)-c1c(-c2ccc(OC)cc2)c(nc(N)c1C#N)C
InChI:   InChI=1/C21H16F3N3O/c1-12-18(13-5-9-16(28-2)10-6-13)19(17(11-25)20(26)27-12)14-3-7-15(8-4-14)21(22,23)24/h3-10H,1-2H3,(H2,26,27)

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=106.219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.373 g/mol  logS: -6.78289  SlogP: 5.5168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138955  Sterimol/B1: 2.0919  Sterimol/B2: 3.36992  Sterimol/B3: 3.79077
  Sterimol/B4: 10.7168  Sterimol/L: 14.7632 
 
 Surface and Volume Properties
  Accessible surface: 597.134  Positive charged surface: 338.046  Negative charged surface: 257.146  Volume: 340.375
  Hydrophobic surface: 347.213  Hydrophilic surface: 249.921
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.