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


PUBCHEM-ZINC05425549

 MMsINC code: MMs03266587
Type: Neutral
Formula: C14H10N2O4
SMILES:   Oc1c(O)c(N)c2c(c1N)C(=O)c1c(cccc1)C2=O
InChI:   InChI=1/C14H10N2O4/c15-9-7-8(10(16)14(20)13(9)19)12(18)6-4-2-1-3-5(6)11(7)17/h1-4,19-20H,15-16H2

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)=106.187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.244 g/mol  logS: -2.60286  SlogP: 1.0376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.016235  Sterimol/B1: 2.10823  Sterimol/B2: 2.99641  Sterimol/B3: 4.04264
  Sterimol/B4: 5.4282  Sterimol/L: 12.6155 
 
 Surface and Volume Properties
  Accessible surface: 437.916  Positive charged surface: 271.868  Negative charged surface: 166.047  Volume: 230
  Hydrophobic surface: 206.136  Hydrophilic surface: 231.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.