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


PUBCHEM-ZINC00424255

 MMsINC code: MMs02681417
Type: Neutral
Formula: C11H10N2O4
SMILES:   O1c2c(C=C(C(=O)N)C1=O)c(cnc2C)CO
InChI:   InChI=1/C11H10N2O4/c1-5-9-7(6(4-14)3-13-5)2-8(10(12)15)11(16)17-9/h2-3,14H,4H2,1H3,(H2,12,15)

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)=49.9004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.211 g/mol  logS: -1.88542  SlogP: -0.06358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0248585  Sterimol/B1: 1.969  Sterimol/B2: 2.5156  Sterimol/B3: 2.65411
  Sterimol/B4: 8.40251  Sterimol/L: 11.87 
 
 Surface and Volume Properties
  Accessible surface: 415.436  Positive charged surface: 276.517  Negative charged surface: 138.919  Volume: 202.375
  Hydrophobic surface: 201.061  Hydrophilic surface: 214.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.