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


ASINEX-ZINC04596721

 MMsINC code: MMs00354788
Type: Neutral
Formula: C21H16N6O
SMILES:   Oc1ccc2c(cccc2)c1\C=N\Nc1nc2[nH]c3c(cc(cc3)C)c2nn1
InChI:   InChI=1/C21H16N6O/c1-12-6-8-17-15(10-12)19-20(23-17)24-21(27-25-19)26-22-11-16-14-5-3-2-4-13(14)7-9-18(16)28/h2-11,28H,1H3,(H2,23,24,26,27)/b22-11+

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)=124.129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.4 g/mol  logS: -7.36406  SlogP: 4.11932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00165826  Sterimol/B1: 2.12302  Sterimol/B2: 2.5087  Sterimol/B3: 3.15518
  Sterimol/B4: 6.47158  Sterimol/L: 20.8647 
 
 Surface and Volume Properties
  Accessible surface: 636.999  Positive charged surface: 367.557  Negative charged surface: 252.743  Volume: 341.875
  Hydrophobic surface: 466.731  Hydrophilic surface: 170.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.