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


ASINEX-ZINC04993051

 MMsINC code: MMs00425254
Type: Neutral
Formula: C14H12N2
SMILES:   [nH]1nc(c2c1cccc2)Cc1ccccc1
InChI:   InChI=1/C14H12N2/c1-2-6-11(7-3-1)10-14-12-8-4-5-9-13(12)15-16-14/h1-9H,10H2,(H,15,16)

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)=56.1339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.264 g/mol  logS: -3.62345  SlogP: 3.15367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124078  Sterimol/B1: 2.14347  Sterimol/B2: 3.41447  Sterimol/B3: 4.7888
  Sterimol/B4: 5.07158  Sterimol/L: 12.3797 
 
 Surface and Volume Properties
  Accessible surface: 426.842  Positive charged surface: 238.978  Negative charged surface: 182.997  Volume: 214.875
  Hydrophobic surface: 372.433  Hydrophilic surface: 54.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.