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


CHEMBRIDGE-ZINC04809798

 MMsINC code: MMs00788357
Type: Tautomer
Formula: C16H11BrN2
SMILES:   Brc1ccccc1-c1nc2c(n1CC#C)cccc2
InChI:   InChI=1/C16H11BrN2/c1-2-11-19-15-10-6-5-9-14(15)18-16(19)12-7-3-4-8-13(12)17/h1,3-10H,11H2

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)=56.5996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.182 g/mol  logS: -6.39329  SlogP: 4.36541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128055  Sterimol/B1: 2.077  Sterimol/B2: 2.43485  Sterimol/B3: 5.46433
  Sterimol/B4: 7.41352  Sterimol/L: 13.7196 
 
 Surface and Volume Properties
  Accessible surface: 493.418  Positive charged surface: 217.41  Negative charged surface: 276.008  Volume: 269.75
  Hydrophobic surface: 460.999  Hydrophilic surface: 32.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:  
   
Parent related molecule:


MMs00788356
CHEMBRIDGE-ZINC04809798