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


PUBCHEM-ZINC02534489

 MMsINC code: MMs02896249
Type: Neutral
Formula: C8H7N
SMILES:   Nc1ccccc1C#C
InChI:   InChI=1/C8H7N/c1-2-7-5-3-4-6-8(7)9/h1,3-6H,9H2

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)=32.6477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 117.151 g/mol  logS: -1.99797  SlogP: 1.25011  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.55023e-06  Sterimol/B1: 2.09858  Sterimol/B2: 2.10097  Sterimol/B3: 3.10192
  Sterimol/B4: 5.06755  Sterimol/L: 10.3625 
 
 Surface and Volume Properties
  Accessible surface: 309.31  Positive charged surface: 153.345  Negative charged surface: 155.964  Volume: 129.625
  Hydrophobic surface: 258.479  Hydrophilic surface: 50.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.