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


KEYORGANICS-ZINC01399367

 MMsINC code: MMs02105427
Type: Neutral
Formula: C19H11ClN2O
SMILES:   ClC=1C=Cc2nc(cn2C=1)-c1oc2c(c1)c1c(cc2)cccc1
InChI:   InChI=1/C19H11ClN2O/c20-13-6-8-19-21-16(11-22(19)10-13)18-9-15-14-4-2-1-3-12(14)5-7-17(15)23-18/h1-11H

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)=60.6489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.763 g/mol  logS: -7.13374  SlogP: 5.6224  Reactive groups: 0
 
 Topological Properties
  Globularity: 9.63097e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09954  Sterimol/B3: 3.48017
  Sterimol/B4: 6.09811  Sterimol/L: 18.3739 
 
 Surface and Volume Properties
  Accessible surface: 550.128  Positive charged surface: 242.015  Negative charged surface: 290.908  Volume: 289.875
  Hydrophobic surface: 503.318  Hydrophilic surface: 46.81
 
 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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.