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


IBS-ZINC05206106

 MMsINC code: MMs01929889
Type: Neutral
Formula: C19H14Cl2N4
SMILES:   Clc1cc(NC=2n3ncc(c3N=C(C=2)C)-c2ccccc2)cc(Cl)c1
InChI:   InChI=1/C19H14Cl2N4/c1-12-7-18(24-16-9-14(20)8-15(21)10-16)25-19(23-12)17(11-22-25)13-5-3-2-4-6-13/h2-11,24H,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)=111.613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.255 g/mol  logS: -6.75112  SlogP: 5.8734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101136  Sterimol/B1: 2.03027  Sterimol/B2: 3.90832  Sterimol/B3: 4.63806
  Sterimol/B4: 8.40128  Sterimol/L: 17.269 
 
 Surface and Volume Properties
  Accessible surface: 606.271  Positive charged surface: 291.873  Negative charged surface: 314.398  Volume: 331.875
  Hydrophobic surface: 565.816  Hydrophilic surface: 40.455
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.