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


NCID-ZINC01602241

 MMsINC code: MMs02255107
Type: Neutral
Formula: C8H7FN2O2
SMILES:   Fc1cc(NC=O)ccc1NC=O
InChI:   InChI=1/C8H7FN2O2/c9-7-3-6(10-4-12)1-2-8(7)11-5-13/h1-5H,(H,10,12)(H,11,13)

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)=49.797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.154 g/mol  logS: -1.8766  SlogP: 0.9623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0162239  Sterimol/B1: 2.30867  Sterimol/B2: 2.47408  Sterimol/B3: 2.5104
  Sterimol/B4: 5.41509  Sterimol/L: 12.337 
 
 Surface and Volume Properties
  Accessible surface: 346.955  Positive charged surface: 220.478  Negative charged surface: 126.477  Volume: 155.375
  Hydrophobic surface: 184.461  Hydrophilic surface: 162.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.