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


AURORAFEINCHEMIE-ZINC00163507

 MMsINC code: MMs00446065
Type: Tautomer
Formula: C14H12ClN
SMILES:   Clc1ccc(\N=C(/C)\c2ccccc2)cc1
InChI:   InChI=1/C14H12ClN/c1-11(12-5-3-2-4-6-12)16-14-9-7-13(15)8-10-14/h2-10H,1H3/b16-11-

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)=69.912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.71 g/mol  logS: -4.35007  SlogP: 4.4807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189562  Sterimol/B1: 2.35719  Sterimol/B2: 3.22482  Sterimol/B3: 3.69411
  Sterimol/B4: 7.62935  Sterimol/L: 11.5348 
 
 Surface and Volume Properties
  Accessible surface: 436.251  Positive charged surface: 218.77  Negative charged surface: 217.481  Volume: 225.875
  Hydrophobic surface: 421.728  Hydrophilic surface: 14.523
 
 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:


MMs00446064
AURORAFEINCHEMIE-ZINC00163507