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


KEYORGANICS-ZINC01387767

 MMsINC code: MMs02097398
Type: Neutral
Formula: C13H9Cl2N3O
SMILES:   Clc1cc(Nc2nccc(OC)c2C#N)cc(Cl)c1
InChI:   InChI=1/C13H9Cl2N3O/c1-19-12-2-3-17-13(11(12)7-16)18-10-5-8(14)4-9(15)6-10/h2-6H,1H3,(H,17,18)

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)=59.4074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.141 g/mol  logS: -3.92821  SlogP: 4.01228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270028  Sterimol/B1: 3.07578  Sterimol/B2: 3.18127  Sterimol/B3: 4.95846
  Sterimol/B4: 5.54117  Sterimol/L: 15.3221 
 
 Surface and Volume Properties
  Accessible surface: 498.652  Positive charged surface: 249.947  Negative charged surface: 248.705  Volume: 250.5
  Hydrophobic surface: 401.286  Hydrophilic surface: 97.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.