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


PUBCHEM-ZINC06520472

 MMsINC code: MMs03778920
Type: Neutral
Formula: C18H14N2O4
SMILES:   Oc1c(C)c(O)c2c(cccc2)c1N=Nc1ccc(cc1)C(O)=O
InChI:   InChI=1/C18H14N2O4/c1-10-16(21)14-5-3-2-4-13(14)15(17(10)22)20-19-12-8-6-11(7-9-12)18(23)24/h2-9,21-22H,1H3,(H,23,24)/b20-19+

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)=101.124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.32 g/mol  logS: -4.56153  SlogP: 4.67302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00496879  Sterimol/B1: 2.10983  Sterimol/B2: 2.15603  Sterimol/B3: 2.50988
  Sterimol/B4: 8.94661  Sterimol/L: 16.2558 
 
 Surface and Volume Properties
  Accessible surface: 548.909  Positive charged surface: 302.89  Negative charged surface: 235.116  Volume: 293.875
  Hydrophobic surface: 389.706  Hydrophilic surface: 159.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03778921
PUBCHEM-ZINC06520472