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


PUBCHEM-ZINC06091046

 MMsINC code: MMs03537012
Type: Neutral
Formula: C4H4FN3O2
SMILES:   FC1=CNC(=O)N=C1NO
InChI:   InChI=1/C4H4FN3O2/c5-2-1-6-4(9)7-3(2)8-10/h1,10H,(H2,6,7,8,9)

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)=30.4897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.093 g/mol  logS: -0.80644  SlogP: 0.0067  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.61145e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.098  Sterimol/B3: 2.92614
  Sterimol/B4: 5.20119  Sterimol/L: 9.41474 
 
 Surface and Volume Properties
  Accessible surface: 280.344  Positive charged surface: 145.132  Negative charged surface: 135.212  Volume: 107.875
  Hydrophobic surface: 89.0537  Hydrophilic surface: 191.2903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.