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


PUBCHEM-ZINC01567608

 MMsINC code: MMs02814726
Type: Neutral
Formula: C14H12ClN3
SMILES:   Clc1ccc(NCc2[nH]c3c(n2)cccc3)cc1
InChI:   InChI=1/C14H12ClN3/c15-10-5-7-11(8-6-10)16-9-14-17-12-3-1-2-4-13(12)18-14/h1-8,16H,9H2,(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)=48.7166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.724 g/mol  logS: -3.93505  SlogP: 4.0948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0585884  Sterimol/B1: 2.9105  Sterimol/B2: 3.2398  Sterimol/B3: 3.61003
  Sterimol/B4: 4.25733  Sterimol/L: 17.0082 
 
 Surface and Volume Properties
  Accessible surface: 492.523  Positive charged surface: 252.568  Negative charged surface: 239.955  Volume: 240.625
  Hydrophobic surface: 423.068  Hydrophilic surface: 69.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.