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


MDPI-ZINC03845042

 MMsINC code: MMs02178319
Type: Neutral
Formula: C16H12N2O4
SMILES:   OC(=O)c1cc2c(nc1C)cc1nc(C)c(cc1c2)C(O)=O
InChI:   InChI=1/C16H12N2O4/c1-7-11(15(19)20)4-9-3-10-5-12(16(21)22)8(2)18-14(10)6-13(9)17-7/h3-6H,1-2H3,(H,19,20)(H,21,22)

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)=84.4897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.282 g/mol  logS: -3.12754  SlogP: 2.79624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00609747  Sterimol/B1: 2.48219  Sterimol/B2: 2.50519  Sterimol/B3: 2.52919
  Sterimol/B4: 5.98649  Sterimol/L: 15.3543 
 
 Surface and Volume Properties
  Accessible surface: 496.737  Positive charged surface: 293.947  Negative charged surface: 192.627  Volume: 263.25
  Hydrophobic surface: 294.31  Hydrophilic surface: 202.427
 
 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


MMs02178320
MDPI-ZINC03845042