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


ENAMINE-ZINC00238951

 MMsINC code: MMs01227348
Type: Tautomer
Formula: C16H13BrN2
SMILES:   BrC(Cn1c2c(nc1-c1ccccc1)cccc2)=C
InChI:   InChI=1/C16H13BrN2/c1-12(17)11-19-15-10-6-5-9-14(15)18-16(19)13-7-3-2-4-8-13/h2-10H,1,11H2

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)=68.0648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.198 g/mol  logS: -6.03956  SlogP: 4.9872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0939103  Sterimol/B1: 2.68468  Sterimol/B2: 3.10783  Sterimol/B3: 4.49216
  Sterimol/B4: 6.88733  Sterimol/L: 13.7159 
 
 Surface and Volume Properties
  Accessible surface: 481.657  Positive charged surface: 225.579  Negative charged surface: 256.079  Volume: 273.125
  Hydrophobic surface: 426.203  Hydrophilic surface: 55.454
 
 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:


MMs01227347
ENAMINE-ZINC00238951