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


ENAMINE-ZINC06589187

 MMsINC code: MMs01680237
Type: Tautomer
Formula: C17H14N4
SMILES:   [nH]1c2c(nc1-c1cn(nc1-c1ccccc1)C)cccc2
InChI:   InChI=1/C17H14N4/c1-21-11-13(16(20-21)12-7-3-2-4-8-12)17-18-14-9-5-6-10-15(14)19-17/h2-11H,1H3,(H,18,19)

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)=67.8177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.327 g/mol  logS: -5.21547  SlogP: 3.9896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0274931  Sterimol/B1: 2.37058  Sterimol/B2: 2.72022  Sterimol/B3: 2.7913
  Sterimol/B4: 9.77966  Sterimol/L: 13.8972 
 
 Surface and Volume Properties
  Accessible surface: 504.922  Positive charged surface: 312.08  Negative charged surface: 192.842  Volume: 270.625
  Hydrophobic surface: 442.261  Hydrophilic surface: 62.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs01680236
ENAMINE-ZINC06589187