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


AURORAFEINCHEMIE-ZINC03958127

 MMsINC code: MMs00459419
Type: Neutral
Formula: C17H13NO2
SMILES:   OC(=O)c1cc(nc2c1cccc2)Cc1ccccc1
InChI:   InChI=1/C17H13NO2/c19-17(20)15-11-13(10-12-6-2-1-3-7-12)18-16-9-5-4-8-14(15)16/h1-9,11H,10H2,(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)=73.7724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.296 g/mol  logS: -3.89867  SlogP: 3.52377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0985967  Sterimol/B1: 2.71007  Sterimol/B2: 4.88628  Sterimol/B3: 4.95801
  Sterimol/B4: 5.9983  Sterimol/L: 12.9625 
 
 Surface and Volume Properties
  Accessible surface: 492.323  Positive charged surface: 280.852  Negative charged surface: 205.604  Volume: 255.375
  Hydrophobic surface: 392.439  Hydrophilic surface: 99.884
 
 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


MMs00459420
AURORAFEINCHEMIE-ZINC03958127