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


PUBCHEM-ZINC02526890

 MMsINC code: MMs02893812
Type: Neutral
Formula: C8H5BrN2
SMILES:   Brc1cc2cccnc2nc1
InChI:   InChI=1/C8H5BrN2/c9-7-4-6-2-1-3-10-8(6)11-5-7/h1-5H

Download   format file 
Drug Similarity  |  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)=39.4095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.046 g/mol  logS: -3.51529  SlogP: 2.3923  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.68995e-07  Sterimol/B1: 2.16454  Sterimol/B2: 2.16746  Sterimol/B3: 3.2538
  Sterimol/B4: 4.03973  Sterimol/L: 11.0567 
 
 Surface and Volume Properties
  Accessible surface: 338.992  Positive charged surface: 159.516  Negative charged surface: 173.94  Volume: 155.625
  Hydrophobic surface: 295.544  Hydrophilic surface: 43.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.