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


NCID-ZINC01755720

 MMsINC code: MMs02364492
Type: Neutral
Formula: C12H4Cl2N4
SMILES:   ClC(C#N)(C#N)c1ccc(cc1)C(Cl)(C#N)C#N
InChI:   InChI=1/C12H4Cl2N4/c13-11(5-15,6-16)9-1-2-10(4-3-9)12(14,7-17)8-18/h1-4H

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)=75.1556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.098 g/mol  logS: -4.37204  SlogP: 3.27214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114776  Sterimol/B1: 2.42034  Sterimol/B2: 3.9464  Sterimol/B3: 4.06067
  Sterimol/B4: 5.51753  Sterimol/L: 11.772 
 
 Surface and Volume Properties
  Accessible surface: 458.896  Positive charged surface: 108.23  Negative charged surface: 350.665  Volume: 231.75
  Hydrophobic surface: 92.3796  Hydrophilic surface: 366.5164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.