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


APOLLO-ZINC04329263

 MMsINC code: MMs00058995
Type: Neutral
Formula: C12H6BrF7N2
SMILES:   Brc1c([nH]nc1C(F)(F)C(F)(F)C(F)(F)F)-c1ccccc1
InChI:   InChI=1/C12H6BrF7N2/c13-7-8(6-4-2-1-3-5-6)21-22-9(7)10(14,15)11(16,17)12(18,19)20/h1-5H,(H,21,22)

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)=71.505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.084 g/mol  logS: -5.92264  SlogP: 6.2799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381231  Sterimol/B1: 3.10031  Sterimol/B2: 3.15415  Sterimol/B3: 3.86866
  Sterimol/B4: 4.09157  Sterimol/L: 15.273 
 
 Surface and Volume Properties
  Accessible surface: 479.565  Positive charged surface: 135.374  Negative charged surface: 344.191  Volume: 248.75
  Hydrophobic surface: 249.134  Hydrophilic surface: 230.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.