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


PUBCHEM-ZINC00039457

 MMsINC code: MMs02628612
Type: Neutral
Formula: C5H5F2N3
SMILES:   Fc1nc(nc(F)c1)NC
InChI:   InChI=1/C5H5F2N3/c1-8-5-9-3(6)2-4(7)10-5/h2H,1H3,(H,8,9,10)

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)=-31.6606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.112 g/mol  logS: -1.89842  SlogP: 0.7965  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0217899  Sterimol/B1: 2.37442  Sterimol/B2: 2.37558  Sterimol/B3: 3.76434
  Sterimol/B4: 3.8125  Sterimol/L: 9.9551 
 
 Surface and Volume Properties
  Accessible surface: 299.418  Positive charged surface: 182.834  Negative charged surface: 116.584  Volume: 117.375
  Hydrophobic surface: 204.307  Hydrophilic surface: 95.111
 
 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.