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


ACROSORGANICS-ZINC00899417

MMsINC code: MMs00008232

Type: Neutral
Formula: C7H5N
SMILES:   N#Cc1ccccc1
InChI:   InChI=1/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H

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)=21.3295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 103.124 g/mol  logS: -1.73581  SlogP: 1.55828  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.10016e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09868  Sterimol/B3: 3.62938
  Sterimol/B4: 3.63128  Sterimol/L: 9.8477 
 
 Surface and Volume Properties
  Accessible surface: 280.578  Positive charged surface: 137.082  Negative charged surface: 143.497  Volume: 113.5
  Hydrophobic surface: 201.714  Hydrophilic surface: 78.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.