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


PUBCHEM-ZINC06557618

 MMsINC code: MMs03795496
Type: Neutral
Formula: C18H14FN3O3
SMILES:   Fc1ccc(cc1)C=1N=C(C(OCc2ccccc2)=O)C(=N)N(O)C=1
InChI:   InChI=1/C18H14FN3O3/c19-14-8-6-13(7-9-14)15-10-22(24)17(20)16(21-15)18(23)25-11-12-4-2-1-3-5-12/h1-10,20,24H,11H2/b20-17-

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)=119.014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.326 g/mol  logS: -4.91929  SlogP: 3.25697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475729  Sterimol/B1: 3.6175  Sterimol/B2: 3.61755  Sterimol/B3: 4.92781
  Sterimol/B4: 7.90536  Sterimol/L: 14.6646 
 
 Surface and Volume Properties
  Accessible surface: 586.104  Positive charged surface: 309.915  Negative charged surface: 276.189  Volume: 303.625
  Hydrophobic surface: 431.515  Hydrophilic surface: 154.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.