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


PEAKDALE-ZINC01504447

 MMsINC code: MMs02613735
Type: Neutral
Formula: C16H13ClN2O
SMILES:   Clc1ccc(-n2ncc(c2)-c2ccc(OC)cc2)cc1
InChI:   InChI=1/C16H13ClN2O/c1-20-16-8-2-12(3-9-16)13-10-18-19(11-13)15-6-4-14(17)5-7-15/h2-11H,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)=75.2919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.746 g/mol  logS: -4.74984  SlogP: 4.2013  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00278094  Sterimol/B1: 2.37498  Sterimol/B2: 2.37512  Sterimol/B3: 3.00522
  Sterimol/B4: 6.09417  Sterimol/L: 18.0711 
 
 Surface and Volume Properties
  Accessible surface: 518.967  Positive charged surface: 264.515  Negative charged surface: 254.452  Volume: 270.5
  Hydrophobic surface: 478.205  Hydrophilic surface: 40.762
 
 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.