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


CHEMBRIDGE-ZINC00246876

 MMsINC code: MMs00598105
Type: Neutral
Formula: C16H11BrN2
SMILES:   Brc1ccc(cc1)-c1ncc(cn1)-c1ccccc1
InChI:   InChI=1/C16H11BrN2/c17-15-8-6-13(7-9-15)16-18-10-14(11-19-16)12-4-2-1-3-5-12/h1-11H

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)=72.4029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.182 g/mol  logS: -6.49017  SlogP: 4.5731  Reactive groups: 0
 
 Topological Properties
  Globularity: 5.10423e-07  Sterimol/B1: 2.16511  Sterimol/B2: 2.16689  Sterimol/B3: 3.63294
  Sterimol/B4: 3.63317  Sterimol/L: 17.8055 
 
 Surface and Volume Properties
  Accessible surface: 505.166  Positive charged surface: 227.373  Negative charged surface: 261.187  Volume: 267.625
  Hydrophobic surface: 483.941  Hydrophilic surface: 21.225
 
 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.