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


ASINEX-ZINC01685523

 MMsINC code: MMs00255740
Type: Tautomer
Formula: C10H11N
SMILES:   N(Cc1ccccc1)CC#C
InChI:   InChI=1/C10H11N/c1-2-8-11-9-10-6-4-3-5-7-10/h1,3-7,11H,8-9H2

Download   format file 
Drug Similarity  |  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)=18.6591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.205 g/mol  logS: -2.04403  SlogP: 1.67581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120194  Sterimol/B1: 2.27258  Sterimol/B2: 3.60821  Sterimol/B3: 3.69797
  Sterimol/B4: 4.67612  Sterimol/L: 12.6835 
 
 Surface and Volume Properties
  Accessible surface: 382.696  Positive charged surface: 206.888  Negative charged surface: 175.808  Volume: 168.25
  Hydrophobic surface: 331.663  Hydrophilic surface: 51.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:  
   
Parent related molecule:


MMs00255739
ASINEX-ZINC01685523