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


CHEMBLOCK-ZINC04481563

 MMsINC code: MMs00553359
Type: Neutral
Formula: C13H10FN3
SMILES:   Fc1ccccc1-c1cc(nc(N)c1C#N)C
InChI:   InChI=1/C13H10FN3/c1-8-6-10(11(7-15)13(16)17-8)9-4-2-3-5-12(9)14/h2-6H,1H3,(H2,16,17)

Download   format file 
Drug Similarity  |  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)=44.872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.242 g/mol  logS: -3.54456  SlogP: 2.65  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100256  Sterimol/B1: 2.37022  Sterimol/B2: 3.12287  Sterimol/B3: 3.60471
  Sterimol/B4: 7.48754  Sterimol/L: 12.2894 
 
 Surface and Volume Properties
  Accessible surface: 431.47  Positive charged surface: 242.481  Negative charged surface: 186.801  Volume: 214.5
  Hydrophobic surface: 295.762  Hydrophilic surface: 135.708
 
 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


MMs00553360
CHEMBLOCK-ZINC04481563