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


ASINEX-ZINC00352725

 MMsINC code: MMs00122998
Type: Neutral
Formula: C19H16N4
SMILES:   n1nn(c2c1cccc2)CNc1ccccc1-c1ccccc1
InChI:   InChI=1/C19H16N4/c1-2-8-15(9-3-1)16-10-4-5-11-17(16)20-14-23-19-13-7-6-12-18(19)21-22-23/h1-13,20H,14H2

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)=97.5043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.365 g/mol  logS: -4.77335  SlogP: 4.4343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114164  Sterimol/B1: 2.54783  Sterimol/B2: 4.07067  Sterimol/B3: 4.49101
  Sterimol/B4: 9.47034  Sterimol/L: 14.151 
 
 Surface and Volume Properties
  Accessible surface: 554.417  Positive charged surface: 281.398  Negative charged surface: 269.046  Volume: 297.625
  Hydrophobic surface: 481.22  Hydrophilic surface: 73.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.