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


ASINEX-ZINC00358315

 MMsINC code: MMs00123852
Type: Neutral
Formula: C17H14N2
SMILES:   n1nc(cc(C)c1-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C17H14N2/c1-13-12-16(14-8-4-2-5-9-14)18-19-17(13)15-10-6-3-7-11-15/h2-12H,1H3

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)=92.3879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.313 g/mol  logS: -5.07039  SlogP: 4.11902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222883  Sterimol/B1: 2.1992  Sterimol/B2: 2.26186  Sterimol/B3: 3.25525
  Sterimol/B4: 6.01209  Sterimol/L: 16.3165 
 
 Surface and Volume Properties
  Accessible surface: 483.292  Positive charged surface: 243.617  Negative charged surface: 231.512  Volume: 255.875
  Hydrophobic surface: 442.36  Hydrophilic surface: 40.932
 
 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.