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


CHEMDIV-ZINC00617637

 MMsINC code: MMs00855677
Type: Tautomer
Formula: C16H13ClN2
SMILES:   Clc1ccccc1-c1nc2c(n1CC=C)cccc2
InChI:   InChI=1/C16H13ClN2/c1-2-11-19-15-10-6-5-9-14(15)18-16(19)12-7-3-4-8-13(12)17/h2-10H,1,11H2

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)=60.0509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.747 g/mol  logS: -5.61477  SlogP: 4.8091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109391  Sterimol/B1: 2.097  Sterimol/B2: 2.97951  Sterimol/B3: 4.63979
  Sterimol/B4: 7.24501  Sterimol/L: 13.7384 
 
 Surface and Volume Properties
  Accessible surface: 473.406  Positive charged surface: 242.952  Negative charged surface: 230.454  Volume: 259.625
  Hydrophobic surface: 412.262  Hydrophilic surface: 61.144
 
 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:


MMs00855676
CHEMDIV-ZINC00617637