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


APOLLO-ZINC00057696

 MMsINC code: MMs00042243
Type: Neutral
Formula: C10H7FN4
SMILES:   Fc1ccc(-n2ncc(C#N)c2N)cc1
InChI:   InChI=1/C10H7FN4/c11-8-1-3-9(4-2-8)15-10(13)7(5-12)6-14-15/h1-4,6H,13H2

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)=73.0926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.192 g/mol  logS: -2.21684  SlogP: 1.46528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0290036  Sterimol/B1: 2.14462  Sterimol/B2: 2.54211  Sterimol/B3: 2.87387
  Sterimol/B4: 4.93914  Sterimol/L: 13.3975 
 
 Surface and Volume Properties
  Accessible surface: 387.755  Positive charged surface: 199.502  Negative charged surface: 188.253  Volume: 179.75
  Hydrophobic surface: 251.759  Hydrophilic surface: 135.996
 
 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.