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


PUBCHEM-ZINC04235005

 MMsINC code: MMs03105401
Type: Neutral
Formula: C16H14N2O2
SMILES:   OC(=O)CC(c1cccnc1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C16H14N2O2/c19-16(20)8-13(11-4-3-7-17-9-11)14-10-18-15-6-2-1-5-12(14)15/h1-7,9-10,13,18H,8H2,(H,19,20)/t13-/m1/s1

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)=56.466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.3 g/mol  logS: -1.97189  SlogP: 3.1695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.264137  Sterimol/B1: 2.47034  Sterimol/B2: 2.84812  Sterimol/B3: 5.87464
  Sterimol/B4: 7.09591  Sterimol/L: 13.2478 
 
 Surface and Volume Properties
  Accessible surface: 480.08  Positive charged surface: 295.643  Negative charged surface: 181.418  Volume: 255.125
  Hydrophobic surface: 343.491  Hydrophilic surface: 136.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03105402
PUBCHEM-ZINC04235005