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


NCID-ZINC01720493

 MMsINC code: MMs02345505
Type: Neutral
Formula: C17H11N
SMILES:   N#Cc1c2c(ccc1-c1ccccc1)cccc2
InChI:   InChI=1/C17H11N/c18-12-17-15-9-5-4-8-14(15)10-11-16(17)13-6-2-1-3-7-13/h1-11H

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)=69.9202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.282 g/mol  logS: -6.04007  SlogP: 4.37848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387678  Sterimol/B1: 2.82513  Sterimol/B2: 2.89486  Sterimol/B3: 4.59675
  Sterimol/B4: 4.74509  Sterimol/L: 14.303 
 
 Surface and Volume Properties
  Accessible surface: 449.271  Positive charged surface: 213.384  Negative charged surface: 220.822  Volume: 236.125
  Hydrophobic surface: 396.181  Hydrophilic surface: 53.09
 
 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.