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


ASINEX-ZINC00317946

 MMsINC code: MMs00117515
Type: Neutral
Formula: C11H10N2O3
SMILES:   Oc1c(cc2c(cccc2)c1NN)C(O)=O
InChI:   InChI=1/C11H10N2O3/c12-13-9-7-4-2-1-3-6(7)5-8(10(9)14)11(15)16/h1-5,13-14H,12H2,(H,15,16)

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)=125.991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.212 g/mol  logS: -2.57102  SlogP: 1.5292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300947  Sterimol/B1: 2.53825  Sterimol/B2: 2.72071  Sterimol/B3: 3.54112
  Sterimol/B4: 6.60896  Sterimol/L: 11.3975 
 
 Surface and Volume Properties
  Accessible surface: 397.304  Positive charged surface: 243.244  Negative charged surface: 145.094  Volume: 195.25
  Hydrophobic surface: 193.643  Hydrophilic surface: 203.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs00117516
ASINEX-ZINC00317946