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


NCID-ZINC01716781

 MMsINC code: MMs02342343
Type: Neutral
Formula: C11H16N2
SMILES:   N#CC(\C(=C/C)\CC)(CCC)C#N
InChI:   InChI=1/C11H16N2/c1-4-7-11(8-12,9-13)10(5-2)6-3/h5H,4,6-7H2,1-3H3/b10-5+

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)=43.7989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.263 g/mol  logS: -3.31967  SlogP: 3.17637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179831  Sterimol/B1: 2.31694  Sterimol/B2: 4.20983  Sterimol/B3: 4.7083
  Sterimol/B4: 5.23454  Sterimol/L: 11.5852 
 
 Surface and Volume Properties
  Accessible surface: 398.751  Positive charged surface: 223.143  Negative charged surface: 175.608  Volume: 198.25
  Hydrophobic surface: 244.908  Hydrophilic surface: 153.843
 
 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.