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


PUBCHEM-ZINC02147205

MMsINC code: MMs02876759

Type: Neutral
Formula: C10H11FN2O
SMILES:   Fc1ccc(NC(=O)NCC=C)cc1
InChI:   InChI=1/C10H11FN2O/c1-2-7-12-10(14)13-9-5-3-8(11)4-6-9/h2-6H,1,7H2,(H2,12,13,14)

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)=11.6256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.209 g/mol  logS: -2.2194  SlogP: 2.1332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.020521  Sterimol/B1: 2.097  Sterimol/B2: 3.40414  Sterimol/B3: 3.6703
  Sterimol/B4: 4.09424  Sterimol/L: 14.8117 
 
 Surface and Volume Properties
  Accessible surface: 413.06  Positive charged surface: 237.765  Negative charged surface: 175.295  Volume: 185.375
  Hydrophobic surface: 285.284  Hydrophilic surface: 127.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.