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


ACROSORGANICS-ZINC00159884

 MMsINC code: MMs00005902
Type: Neutral
Formula: C8H4N2O
SMILES:   o1cccc1C=C(C#N)C#N
InChI:   InChI=1/C8H4N2O/c9-5-7(6-10)4-8-2-1-3-11-8/h1-4H

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)=12.783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.133 g/mol  logS: -2.38016  SlogP: 1.71017  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.28726e-07  Sterimol/B1: 2.09702  Sterimol/B2: 2.09815  Sterimol/B3: 3.42584
  Sterimol/B4: 4.88238  Sterimol/L: 11.509 
 
 Surface and Volume Properties
  Accessible surface: 328.715  Positive charged surface: 148.057  Negative charged surface: 180.657  Volume: 139.25
  Hydrophobic surface: 182.161  Hydrophilic surface: 146.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.