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


PUBCHEM-ZINC05667170

 MMsINC code: MMs03340506
Type: Neutral
Formula: C15H11ClN2
SMILES:   Clc1c(n[nH]c1-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C15H11ClN2/c16-13-14(11-7-3-1-4-8-11)17-18-15(13)12-9-5-2-6-10-12/h1-10H,(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)=63.5684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.72 g/mol  logS: -5.34557  SlogP: 4.3971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492728  Sterimol/B1: 2.95266  Sterimol/B2: 2.99097  Sterimol/B3: 3.2662
  Sterimol/B4: 4.70118  Sterimol/L: 15.3529 
 
 Surface and Volume Properties
  Accessible surface: 467.007  Positive charged surface: 232.535  Negative charged surface: 234.472  Volume: 243.125
  Hydrophobic surface: 404.938  Hydrophilic surface: 62.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.