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


CHEMBRIDGE-ZINC00434359

 MMsINC code: MMs00613920
Type: Neutral
Formula: C15H11ClN2
SMILES:   Clc1ccc(cc1)-c1n[nH]c(c1)-c1ccccc1
InChI:   InChI=1/C15H11ClN2/c16-13-8-6-12(7-9-13)15-10-14(17-18-15)11-4-2-1-3-5-11/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)=54.9335 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: 5.84726e-07  Sterimol/B1: 2.09784  Sterimol/B2: 2.10261  Sterimol/B3: 3.46215
  Sterimol/B4: 4.73702  Sterimol/L: 16.5394 
 
 Surface and Volume Properties
  Accessible surface: 480.391  Positive charged surface: 208.938  Negative charged surface: 271.453  Volume: 245.25
  Hydrophobic surface: 416.71  Hydrophilic surface: 63.681
 
 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.