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


NCID-ZINC01643311

 MMsINC code: MMs02284813
Type: Neutral
Formula: C13H7BrN2
SMILES:   BrC1=CCc2c(cccc2)C1=C(C#N)C#N
InChI:   InChI=1/C13H7BrN2/c14-12-6-5-9-3-1-2-4-11(9)13(12)10(7-15)8-16/h1-4,6H,5H2

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)=95.0369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.117 g/mol  logS: -4.48695  SlogP: 3.43114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341124  Sterimol/B1: 2.68246  Sterimol/B2: 2.97258  Sterimol/B3: 4.87012
  Sterimol/B4: 5.32212  Sterimol/L: 12.0983 
 
 Surface and Volume Properties
  Accessible surface: 410.021  Positive charged surface: 181.995  Negative charged surface: 228.026  Volume: 216
  Hydrophobic surface: 280.113  Hydrophilic surface: 129.908
 
 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.