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


APOLLO-ZINC00166029

 MMsINC code: MMs00047993
Type: Neutral
Formula: C12H8ClF3N2O
SMILES:   ClCC=1N=C(NC(=O)C=1)c1ccc(cc1)C(F)(F)F
InChI:   InChI=1/C12H8ClF3N2O/c13-6-9-5-10(19)18-11(17-9)7-1-3-8(4-2-7)12(14,15)16/h1-5H,6H2,(H,17,18,19)

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)=44.7318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.656 g/mol  logS: -4.55513  SlogP: 3.016  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0203016  Sterimol/B1: 2.15934  Sterimol/B2: 3.25333  Sterimol/B3: 3.65055
  Sterimol/B4: 5.86822  Sterimol/L: 13.2928 
 
 Surface and Volume Properties
  Accessible surface: 460.84  Positive charged surface: 169.408  Negative charged surface: 291.431  Volume: 224.875
  Hydrophobic surface: 198.663  Hydrophilic surface: 262.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.