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


KEYORGANICS-ZINC04002533

 MMsINC code: MMs02115185
Type: Neutral
Formula: C10H10N2O
SMILES:   O=C1NC2=C(C=C1C#N)CCCC2
InChI:   InChI=1/C10H10N2O/c11-6-8-5-7-3-1-2-4-9(7)12-10(8)13/h5H,1-4H2,(H,12,13)

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)=17.8169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.203 g/mol  logS: -2.01536  SlogP: 1.39428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0638081  Sterimol/B1: 2.78273  Sterimol/B2: 2.90362  Sterimol/B3: 2.98067
  Sterimol/B4: 4.97513  Sterimol/L: 11.8262 
 
 Surface and Volume Properties
  Accessible surface: 357.787  Positive charged surface: 221.482  Negative charged surface: 136.304  Volume: 169.75
  Hydrophobic surface: 213.953  Hydrophilic surface: 143.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.