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


PUBCHEM-ZINC01845840

 MMsINC code: MMs02823902
Type: Neutral
Formula: C4H3FN2
SMILES:   Fc1cncnc1
InChI:   InChI=1/C4H3FN2/c5-4-1-6-3-7-2-4/h1-3H

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)=17.8656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 98.08 g/mol  logS: -0.58272  SlogP: 0.6157  Reactive groups: 0
 
 Topological Properties
  Globularity: 6.24967e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09888  Sterimol/B3: 2.43226
  Sterimol/B4: 4.81636  Sterimol/L: 8.08657 
 
 Surface and Volume Properties
  Accessible surface: 234.312  Positive charged surface: 164.6  Negative charged surface: 69.7117  Volume: 85.125
  Hydrophobic surface: 168.771  Hydrophilic surface: 65.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.