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


ASINEX-ZINC03876283

 MMsINC code: MMs00290942
Type: Neutral
Formula: C15H11ClN2O
SMILES:   Clc1ccc(cc1)-c1[nH]nc(c1)-c1ccccc1O
InChI:   InChI=1/C15H11ClN2O/c16-11-7-5-10(6-8-11)13-9-14(18-17-13)12-3-1-2-4-15(12)19/h1-9,19H,(H,17,18)

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)=66.6952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.719 g/mol  logS: -4.98362  SlogP: 4.1027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00157213  Sterimol/B1: 2.14815  Sterimol/B2: 2.17649  Sterimol/B3: 2.54523
  Sterimol/B4: 5.84354  Sterimol/L: 16.5412 
 
 Surface and Volume Properties
  Accessible surface: 485.234  Positive charged surface: 226.017  Negative charged surface: 259.217  Volume: 247.25
  Hydrophobic surface: 387.629  Hydrophilic surface: 97.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.