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


MAYBRIDGE-ZINC01031661

 MMsINC code: MMs02149626
Type: Neutral
Formula: C20H12F3N3O2
SMILES:   FC(F)(F)c1ccc(cc1)C(=O)n1nccc1-c1onc(c1)-c1ccccc1
InChI:   InChI=1/C20H12F3N3O2/c21-20(22,23)15-8-6-14(7-9-15)19(27)26-17(10-11-24-26)18-12-16(25-28-18)13-4-2-1-3-5-13/h1-12H

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)=137.586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.329 g/mol  logS: -6.3322  SlogP: 5.2239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00369218  Sterimol/B1: 2.35367  Sterimol/B2: 2.88911  Sterimol/B3: 3.56406
  Sterimol/B4: 6.77967  Sterimol/L: 19.564 
 
 Surface and Volume Properties
  Accessible surface: 603.371  Positive charged surface: 268.337  Negative charged surface: 335.034  Volume: 322.375
  Hydrophobic surface: 441.641  Hydrophilic surface: 161.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.