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


ACROSORGANICS-ZINC00058140

 MMsINC code: MMs00003556
Type: Neutral
Formula: C7H5BrF3N
SMILES:   Brc1cc(ccc1N)C(F)(F)F
InChI:   InChI=1/C7H5BrF3N/c8-5-3-4(7(9,10)11)1-2-6(5)12/h1-3H,12H2

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)=46.4336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.022 g/mol  logS: -3.2527  SlogP: 3.3616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312038  Sterimol/B1: 2.16822  Sterimol/B2: 2.50347  Sterimol/B3: 2.81386
  Sterimol/B4: 6.108  Sterimol/L: 9.62093 
 
 Surface and Volume Properties
  Accessible surface: 343.84  Positive charged surface: 100.972  Negative charged surface: 242.868  Volume: 155.75
  Hydrophobic surface: 189.079  Hydrophilic surface: 154.761
 
 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.