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


CHEMBRIDGE-ZINC00200455

 MMsINC code: MMs00595124
Type: Neutral
Formula: C16H14N2O2
SMILES:   O(C)c1ccc(cc1)-c1nn(-c2ccccc2)c(O)c1
InChI:   InChI=1/C16H14N2O2/c1-20-14-9-7-12(8-10-14)15-11-16(19)18(17-15)13-5-3-2-4-6-13/h2-11,19H,1H3

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)=94.1727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.3 g/mol  logS: -3.93366  SlogP: 3.2535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0153608  Sterimol/B1: 2.68481  Sterimol/B2: 2.71653  Sterimol/B3: 4.1179
  Sterimol/B4: 4.70407  Sterimol/L: 17.4712 
 
 Surface and Volume Properties
  Accessible surface: 510.19  Positive charged surface: 304.977  Negative charged surface: 205.213  Volume: 261.25
  Hydrophobic surface: 440.553  Hydrophilic surface: 69.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.