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


MDPI-ZINC04273542

 MMsINC code: MMs02186685
Type: Neutral
Formula: C11H9N
SMILES:   N#CC=1c2c(CC=1C)cccc2
InChI:   InChI=1/C11H9N/c1-8-6-9-4-2-3-5-10(9)11(8)7-12/h2-5H,6H2,1H3

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)=36.3402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.2 g/mol  logS: -3.07894  SlogP: 2.53975  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0263319  Sterimol/B1: 2.37513  Sterimol/B2: 2.38742  Sterimol/B3: 3.56717
  Sterimol/B4: 5.53256  Sterimol/L: 10.6652 
 
 Surface and Volume Properties
  Accessible surface: 357.628  Positive charged surface: 206.699  Negative charged surface: 150.929  Volume: 167.75
  Hydrophobic surface: 284.984  Hydrophilic surface: 72.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.