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


PUBCHEM-ZINC00313942

MMsINC code: MMs02652695

Type: Neutral
Formula: C18H16N2O3
SMILES:   O(C)c1cc2c(nc(cc2Nc2ccccc2C(O)=O)C)cc1
InChI:   InChI=1/C18H16N2O3/c1-11-9-17(14-10-12(23-2)7-8-16(14)19-11)20-15-6-4-3-5-13(15)18(21)22/h3-10H,1-2H3,(H,19,20)(H,21,22)

Download   format file 
Drug Similarity  |  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)=109.731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.337 g/mol  logS: -3.92691  SlogP: 3.99362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130655  Sterimol/B1: 2.30416  Sterimol/B2: 3.48927  Sterimol/B3: 5.70516
  Sterimol/B4: 7.95936  Sterimol/L: 15.0808 
 
 Surface and Volume Properties
  Accessible surface: 537.903  Positive charged surface: 346.525  Negative charged surface: 187.866  Volume: 291
  Hydrophobic surface: 427.853  Hydrophilic surface: 110.05
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02652696
PUBCHEM-ZINC00313942