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


IBS-ZINC00541868

 MMsINC code: MMs01751146
Type: Neutral
Formula: C16H14N2O3
SMILES:   O(C)c1ccccc1-c1c[nH]nc1-c1ccc(O)cc1O
InChI:   InChI=1/C16H14N2O3/c1-21-15-5-3-2-4-11(15)13-9-17-18-16(13)12-7-6-10(19)8-14(12)20/h2-9,19-20H,1H3,(H,17,18)

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)=87.8458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.299 g/mol  logS: -3.96896  SlogP: 3.1635  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.390164  Sterimol/B1: 2.27133  Sterimol/B2: 3.06578  Sterimol/B3: 6.6071
  Sterimol/B4: 7.5008  Sterimol/L: 11.6362 
 
 Surface and Volume Properties
  Accessible surface: 482.992  Positive charged surface: 316.963  Negative charged surface: 166.029  Volume: 266.75
  Hydrophobic surface: 314.66  Hydrophilic surface: 168.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.