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


ENAMINE-ZINC01718388

 MMsINC code: MMs01243608
Type: Tautomer
Formula: C10H12N2
SMILES:   N1CCCN=C1c1ccccc1
InChI:   InChI=1/C10H12N2/c1-2-5-9(6-3-1)10-11-7-4-8-12-10/h1-3,5-6H,4,7-8H2,(H,11,12)

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)=23.0707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.22 g/mol  logS: -1.97639  SlogP: 1.4265  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336656  Sterimol/B1: 2.88649  Sterimol/B2: 2.95601  Sterimol/B3: 3.6163
  Sterimol/B4: 3.65061  Sterimol/L: 12.1074 
 
 Surface and Volume Properties
  Accessible surface: 369.339  Positive charged surface: 259.036  Negative charged surface: 110.302  Volume: 170.875
  Hydrophobic surface: 328.036  Hydrophilic surface: 41.303
 
 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:


MMs01243607
ENAMINE-ZINC01718388