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


APOLLO-ZINC02243324

 MMsINC code: MMs00051214
Type: Neutral
Formula: C8H4BrF2N
SMILES:   Brc1cc(F)c(CC#N)c(F)c1
InChI:   InChI=1/C8H4BrF2N/c9-5-3-7(10)6(1-2-12)8(11)4-5/h3-4H,1H2

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)=10.5926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.027 g/mol  logS: -3.47763  SlogP: 2.79335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101076  Sterimol/B1: 2.52784  Sterimol/B2: 2.66632  Sterimol/B3: 3.77879
  Sterimol/B4: 5.06252  Sterimol/L: 11.4161 
 
 Surface and Volume Properties
  Accessible surface: 353.691  Positive charged surface: 120.791  Negative charged surface: 232.899  Volume: 161.25
  Hydrophobic surface: 277.945  Hydrophilic surface: 75.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.