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


CHEMBRIDGE-ZINC04751963

 MMsINC code: MMs00784091
Type: Neutral
Formula: C10H7NO2
SMILES:   OC(=O)\C=C\c1ccccc1C#N
InChI:   InChI=1/C10H7NO2/c11-7-9-4-2-1-3-8(9)5-6-10(12)13/h1-6H,(H,12,13)/b6-5+

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)=33.2061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.171 g/mol  logS: -2.21103  SlogP: 1.65608  Reactive groups: 0
 
 Topological Properties
  Globularity: 9.59276e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09889  Sterimol/B3: 2.53705
  Sterimol/B4: 7.16923  Sterimol/L: 12.1664 
 
 Surface and Volume Properties
  Accessible surface: 370.454  Positive charged surface: 171.259  Negative charged surface: 199.195  Volume: 167.625
  Hydrophobic surface: 196.159  Hydrophilic surface: 174.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00784092
CHEMBRIDGE-ZINC04751963