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


ASINEX-ZINC00065065

 MMsINC code: MMs00067929
Type: Neutral
Formula: C14H9FN4O
SMILES:   Fc1ccccc1-c1c(C#N)c(nc(OC)c1C#N)N
InChI:   InChI=1/C14H9FN4O/c1-20-14-10(7-17)12(9(6-16)13(18)19-14)8-4-2-3-5-11(8)15/h2-5H,1H3,(H2,18,19)

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)=47.8452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.251 g/mol  logS: -3.94374  SlogP: 2.22187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102149  Sterimol/B1: 3.63408  Sterimol/B2: 3.81635  Sterimol/B3: 3.873
  Sterimol/B4: 6.94534  Sterimol/L: 13.3342 
 
 Surface and Volume Properties
  Accessible surface: 479.119  Positive charged surface: 281.911  Negative charged surface: 196.927  Volume: 240.75
  Hydrophobic surface: 271.167  Hydrophilic surface: 207.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:  
   

Ions/Tautomers related molecules: no related molecules available.