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


PUBCHEM-ZINC02023850

 MMsINC code: MMs02857433
Type: Neutral
Formula: C6H4Cl2N4
SMILES:   Clc1nc(Cl)nc2n(cnc12)C
InChI:   InChI=1/C6H4Cl2N4/c1-12-2-9-3-4(7)10-6(8)11-5(3)12/h2H,1H3

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)=27.4631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.032 g/mol  logS: -3.74753  SlogP: 2.0293  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0219533  Sterimol/B1: 2.1029  Sterimol/B2: 2.51325  Sterimol/B3: 4.10585
  Sterimol/B4: 5.2637  Sterimol/L: 9.87996 
 
 Surface and Volume Properties
  Accessible surface: 357.915  Positive charged surface: 172.596  Negative charged surface: 185.32  Volume: 153.875
  Hydrophobic surface: 290.038  Hydrophilic surface: 67.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.