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


NANOSIN-ZINC04737452

 MMsINC code: MMs02209926
Type: Neutral
Formula: C12H10ClN3
SMILES:   Clc1cc(N=NNc2ccccc2)ccc1
InChI:   InChI=1/C12H10ClN3/c13-10-5-4-8-12(9-10)15-16-14-11-6-2-1-3-7-11/h1-9H,(H,14,15)

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)=43.9975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.686 g/mol  logS: -3.70926  SlogP: 4.4508  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.49579e-07  Sterimol/B1: 2.09705  Sterimol/B2: 2.10283  Sterimol/B3: 4.32646
  Sterimol/B4: 4.79192  Sterimol/L: 14.4226 
 
 Surface and Volume Properties
  Accessible surface: 456.716  Positive charged surface: 197.215  Negative charged surface: 259.501  Volume: 217.375
  Hydrophobic surface: 432.698  Hydrophilic surface: 24.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.