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


ASINEX-ZINC04309602

 MMsINC code: MMs00323965
Type: Neutral
Formula: C22H16Cl2N2O
SMILES:   Clc1cc(ccc1)C1Oc2c(C3N1N=C(C3)c1ccc(Cl)cc1)cccc2
InChI:   InChI=1/C22H16Cl2N2O/c23-16-10-8-14(9-11-16)19-13-20-18-6-1-2-7-21(18)27-22(26(20)25-19)15-4-3-5-17(24)12-15/h1-12,20,22H,13H2/t20-,22+/m1/s1

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)=110.414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.289 g/mol  logS: -6.67252  SlogP: 6.4267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10626  Sterimol/B1: 2.3791  Sterimol/B2: 2.79514  Sterimol/B3: 4.33829
  Sterimol/B4: 9.19293  Sterimol/L: 18.3764 
 
 Surface and Volume Properties
  Accessible surface: 629.417  Positive charged surface: 287.879  Negative charged surface: 341.538  Volume: 357.375
  Hydrophobic surface: 603.334  Hydrophilic surface: 26.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.