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


ENAMINE-ZINC06567033

 MMsINC code: MMs01675999
Type: Tautomer
Formula: C19H16N4
SMILES:   [nH]1c2c(nc1-c1n[nH]c(c1-c1ccccc1)C1CC1)cccc2
InChI:   InChI=1/C19H16N4/c1-2-6-12(7-3-1)16-17(13-10-11-13)22-23-18(16)19-20-14-8-4-5-9-15(14)21-19/h1-9,13H,10-11H2,(H,20,21)(H,22,23)

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)=70.4313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.365 g/mol  logS: -5.93635  SlogP: 4.4974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556335  Sterimol/B1: 2.5568  Sterimol/B2: 3.36837  Sterimol/B3: 3.41849
  Sterimol/B4: 8.32653  Sterimol/L: 15.5744 
 
 Surface and Volume Properties
  Accessible surface: 542.712  Positive charged surface: 327.651  Negative charged surface: 215.061  Volume: 297.375
  Hydrophobic surface: 422.552  Hydrophilic surface: 120.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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:


MMs01675998
ENAMINE-ZINC06567033