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


PUBCHEM-ZINC05928402

 MMsINC code: MMs03447926
Type: Neutral
Formula: C17H13FN4O3
SMILES:   Fc1ccc(cc1)-c1n[nH]c(c1)C(=O)N\N=C\c1ccc(O)cc1O
InChI:   InChI=1/C17H13FN4O3/c18-12-4-1-10(2-5-12)14-8-15(21-20-14)17(25)22-19-9-11-3-6-13(23)7-16(11)24/h1-9,23-24H,(H,20,21)(H,22,25)/b19-9+

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)=90.5832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.314 g/mol  logS: -4.09337  SlogP: 2.3909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00135213  Sterimol/B1: 2.14814  Sterimol/B2: 2.18817  Sterimol/B3: 2.78579
  Sterimol/B4: 5.1598  Sterimol/L: 20.9569 
 
 Surface and Volume Properties
  Accessible surface: 580.725  Positive charged surface: 323.468  Negative charged surface: 257.257  Volume: 299.875
  Hydrophobic surface: 363.164  Hydrophilic surface: 217.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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.