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


NCID-ZINC01586445

 MMsINC code: MMs02242557
Type: Neutral
Formula: C7H6N2
SMILES:   N(C#N)c1ccccc1
InChI:   InChI=1/C7H6N2/c8-6-9-7-4-2-1-3-5-7/h1-5,9H

Download   format file 
Drug Similarity  |  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)=18.7032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.139 g/mol  logS: -1.61467  SlogP: 1.57958  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.51154e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09855  Sterimol/B3: 3.49303
  Sterimol/B4: 4.26288  Sterimol/L: 10.2652 
 
 Surface and Volume Properties
  Accessible surface: 295.936  Positive charged surface: 155.118  Negative charged surface: 140.818  Volume: 121.25
  Hydrophobic surface: 193.418  Hydrophilic surface: 102.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.