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


APOLLO-ZINC02580921

 MMsINC code: MMs00055424
Type: Neutral
Formula: C6H4BrF2N
SMILES:   Brc1cc(N)c(F)cc1F
InChI:   InChI=1/C6H4BrF2N/c7-3-1-6(10)5(9)2-4(3)8/h1-2H,10H2

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)=29.1028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.005 g/mol  logS: -2.78611  SlogP: 2.3095  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.4937e-07  Sterimol/B1: 2.16588  Sterimol/B2: 2.16612  Sterimol/B3: 3.4109
  Sterimol/B4: 5.08455  Sterimol/L: 8.92868 
 
 Surface and Volume Properties
  Accessible surface: 312.724  Positive charged surface: 118.382  Negative charged surface: 194.342  Volume: 135.625
  Hydrophobic surface: 254.468  Hydrophilic surface: 58.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.