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


CHEMBLOCK-ZINC04009562

 MMsINC code: MMs00541506
Type: Neutral
Formula: C16H14N2O2
SMILES:   O(C)c1ccc(cc1)-c1n[nH]c(c1)-c1ccccc1O
InChI:   InChI=1/C16H14N2O2/c1-20-12-8-6-11(7-9-12)14-10-15(18-17-14)13-4-2-3-5-16(13)19/h2-10,19H,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)=76.006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.3 g/mol  logS: -4.29971  SlogP: 3.4579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0173516  Sterimol/B1: 2.574  Sterimol/B2: 3.04859  Sterimol/B3: 3.17795
  Sterimol/B4: 5.4996  Sterimol/L: 17.0107 
 
 Surface and Volume Properties
  Accessible surface: 510.727  Positive charged surface: 307.977  Negative charged surface: 202.75  Volume: 258
  Hydrophobic surface: 405.234  Hydrophilic surface: 105.493
 
 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: no related molecules available.