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


APOLLO-ZINC00128598

 MMsINC code: MMs00043248
Type: Neutral
Formula: C9H8FN3
SMILES:   Fc1cc(N)c(-n2ccnc2)cc1
InChI:   InChI=1/C9H8FN3/c10-7-1-2-9(8(11)5-7)13-4-3-12-6-13/h1-6H,11H2

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)=55.8279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.182 g/mol  logS: -1.72283  SlogP: 1.5936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0610084  Sterimol/B1: 2.43832  Sterimol/B2: 2.7751  Sterimol/B3: 2.93542
  Sterimol/B4: 5.79045  Sterimol/L: 11.5475 
 
 Surface and Volume Properties
  Accessible surface: 350.017  Positive charged surface: 215.609  Negative charged surface: 134.409  Volume: 161.875
  Hydrophobic surface: 269.828  Hydrophilic surface: 80.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs00043249
APOLLO-ZINC00128598