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


PUBCHEM-ZINC05117651

 MMsINC code: MMs03205219
Type: Neutral
Formula: C6H4BrN3
SMILES:   BrC=1n2c(ncc2)C=NC=1
InChI:   InChI=1/C6H4BrN3/c7-5-3-8-4-6-9-1-2-10(5)6/h1-4H

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)=31.7105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.023 g/mol  logS: -1.45226  SlogP: 1.4664  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.76662e-07  Sterimol/B1: 2.16431  Sterimol/B2: 2.16768  Sterimol/B3: 3.97188
  Sterimol/B4: 5.36738  Sterimol/L: 9.43032 
 
 Surface and Volume Properties
  Accessible surface: 316.042  Positive charged surface: 174.636  Negative charged surface: 141.406  Volume: 140.25
  Hydrophobic surface: 232.025  Hydrophilic surface: 84.017
 
 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.