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


PUBCHEM-ZINC05988418

 MMsINC code: MMs03479372
Type: Neutral
Formula: C19H13Cl2N3
SMILES:   Clc1cccc(Cl)c1\C=C(\C#N)/c1[nH]nc(c1)-c1ccc(cc1)C
InChI:   InChI=1/C19H13Cl2N3/c1-12-5-7-13(8-6-12)18-10-19(24-23-18)14(11-22)9-15-16(20)3-2-4-17(15)21/h2-10H,1H3,(H,23,24)/b14-9+

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)=111.972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.24 g/mol  logS: -6.94576  SlogP: 5.7561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0191304  Sterimol/B1: 2.41003  Sterimol/B2: 3.61954  Sterimol/B3: 4.74833
  Sterimol/B4: 5.55492  Sterimol/L: 18.5569 
 
 Surface and Volume Properties
  Accessible surface: 590.66  Positive charged surface: 265.882  Negative charged surface: 324.778  Volume: 320.125
  Hydrophobic surface: 482.62  Hydrophilic surface: 108.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.