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


CHEMBRIDGE-ZINC00455252

 MMsINC code: MMs00620479
Type: Neutral
Formula: C15H11ClN2O2
SMILES:   Clc1ccccc1OCC(=O)Nc1ccccc1C#N
InChI:   InChI=1/C15H11ClN2O2/c16-12-6-2-4-8-14(12)20-10-15(19)18-13-7-3-1-5-11(13)9-17/h1-8H,10H2,(H,18,19)

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)=87.9558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.718 g/mol  logS: -4.51691  SlogP: 3.22918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0110857  Sterimol/B1: 2.51597  Sterimol/B2: 2.89956  Sterimol/B3: 4.14942
  Sterimol/B4: 6.28746  Sterimol/L: 16.2998 
 
 Surface and Volume Properties
  Accessible surface: 519.053  Positive charged surface: 248.509  Negative charged surface: 270.544  Volume: 259.375
  Hydrophobic surface: 406.156  Hydrophilic surface: 112.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.