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


MAYBRIDGE-ZINC00146964

 MMsINC code: MMs02140818
Type: Neutral
Formula: C16H12FN3O4
SMILES:   Fc1cc(c2OCOCc2c1)CNC(=O)c1cc2nonc2cc1
InChI:   InChI=1/C16H12FN3O4/c17-12-3-10(15-11(4-12)7-22-8-23-15)6-18-16(21)9-1-2-13-14(5-9)20-24-19-13/h1-5H,6-8H2,(H,18,21)

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)=89.2252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.287 g/mol  logS: -4.06946  SlogP: 2.6912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115625  Sterimol/B1: 3.20022  Sterimol/B2: 4.41474  Sterimol/B3: 4.86571
  Sterimol/B4: 4.89368  Sterimol/L: 15.5546 
 
 Surface and Volume Properties
  Accessible surface: 532.926  Positive charged surface: 306.853  Negative charged surface: 226.073  Volume: 276.125
  Hydrophobic surface: 334.075  Hydrophilic surface: 198.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.