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


CHEMDIV-ZINC00266895

 MMsINC code: MMs00848451
Type: Neutral
Formula: C16H14N2O2
SMILES:   OC(=O)c1cc2ncn(c2cc1)-c1ccc(cc1)CC
InChI:   InChI=1/C16H14N2O2/c1-2-11-3-6-13(7-4-11)18-10-17-14-9-12(16(19)20)5-8-15(14)18/h3-10H,2H2,1H3,(H,19,20)

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)=63.0166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.3 g/mol  logS: -4.48099  SlogP: 3.28607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0337255  Sterimol/B1: 2.48433  Sterimol/B2: 3.40402  Sterimol/B3: 3.69956
  Sterimol/B4: 5.13391  Sterimol/L: 16.5234 
 
 Surface and Volume Properties
  Accessible surface: 501.611  Positive charged surface: 294.845  Negative charged surface: 206.765  Volume: 257.625
  Hydrophobic surface: 353.992  Hydrophilic surface: 147.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00848452
CHEMDIV-ZINC00266895