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


ASINEX-ZINC04154672

 MMsINC code: MMs00311318
Type: Neutral
Formula: C22H16Cl2N2O
SMILES:   Clc1cc(Cl)ccc1C1Oc2c(C3N1N=C(C3)c1ccccc1)cccc2
InChI:   InChI=1/C22H16Cl2N2O/c23-15-10-11-16(18(24)12-15)22-26-20(17-8-4-5-9-21(17)27-22)13-19(25-26)14-6-2-1-3-7-14/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)=111.881 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: 0.091707  Sterimol/B1: 2.91382  Sterimol/B2: 4.36196  Sterimol/B3: 6.20402
  Sterimol/B4: 8.77421  Sterimol/L: 14.2252 
 
 Surface and Volume Properties
  Accessible surface: 619.112  Positive charged surface: 285.298  Negative charged surface: 333.814  Volume: 354.25
  Hydrophobic surface: 601.612  Hydrophilic surface: 17.5
 
 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.