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


KEYORGANICS-ZINC01386072

 MMsINC code: MMs02096388
Type: Neutral
Formula: C14H12ClN3O
SMILES:   Clc1ccc(cc1)CNc1nccc(OC)c1C#N
InChI:   InChI=1/C14H12ClN3O/c1-19-13-6-7-17-14(12(13)8-16)18-9-10-2-4-11(15)5-3-10/h2-7H,9H2,1H3,(H,17,18)

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)=51.1107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.723 g/mol  logS: -3.13796  SlogP: 3.49378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0599406  Sterimol/B1: 3.61744  Sterimol/B2: 3.62025  Sterimol/B3: 4.20598
  Sterimol/B4: 5.36604  Sterimol/L: 16.6808 
 
 Surface and Volume Properties
  Accessible surface: 511.765  Positive charged surface: 306.022  Negative charged surface: 205.743  Volume: 255.75
  Hydrophobic surface: 408.931  Hydrophilic surface: 102.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.