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


CHEMBRIDGE-ZINC05005187

 MMsINC code: MMs00825007
Type: Neutral
Formula: C17H12N2O3
SMILES:   Oc1ccc2c(cccc2)c1N=Nc1ccc(cc1)C(O)=O
InChI:   InChI=1/C17H12N2O3/c20-15-10-7-11-3-1-2-4-14(11)16(15)19-18-13-8-5-12(6-9-13)17(21)22/h1-10,20H,(H,21,22)/b19-18+

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)=90.0193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.294 g/mol  logS: -4.76301  SlogP: 4.659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00127239  Sterimol/B1: 2.10843  Sterimol/B2: 2.20041  Sterimol/B3: 3.00353
  Sterimol/B4: 7.08249  Sterimol/L: 16.2186 
 
 Surface and Volume Properties
  Accessible surface: 521.102  Positive charged surface: 269.034  Negative charged surface: 240.996  Volume: 269.25
  Hydrophobic surface: 389.56  Hydrophilic surface: 131.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00825008
CHEMBRIDGE-ZINC05005187