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


OAKWOOD-ZINC00442692

 MMsINC code: MMs02542989
Type: Neutral
Formula: C17H13NO2
SMILES:   OC(=O)c1cc(nc2c1cccc2)-c1ccccc1C
InChI:   InChI=1/C17H13NO2/c1-11-6-2-3-7-12(11)16-10-14(17(19)20)13-8-4-5-9-15(13)18-16/h2-10H,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)=76.4478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.296 g/mol  logS: -4.81192  SlogP: 3.90842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.07033  Sterimol/B1: 2.36833  Sterimol/B2: 2.81777  Sterimol/B3: 4.36658
  Sterimol/B4: 7.70926  Sterimol/L: 14.1335 
 
 Surface and Volume Properties
  Accessible surface: 479.623  Positive charged surface: 261.776  Negative charged surface: 208.99  Volume: 255.125
  Hydrophobic surface: 378.861  Hydrophilic surface: 100.762
 
 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


MMs02542990
OAKWOOD-ZINC00442692