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


CHEMSTAR-ZINC03148574

 MMsINC code: MMs01084209
Type: Neutral
Formula: C19H12N2O2
SMILES:   OC(=O)c1cc(nc2c1c1c(cc2)cccc1)-c1cccnc1
InChI:   InChI=1/C19H12N2O2/c22-19(23)15-10-17(13-5-3-9-20-11-13)21-16-8-7-12-4-1-2-6-14(12)18(15)16/h1-11H,(H,22,23)

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)=123.085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.317 g/mol  logS: -4.95774  SlogP: 4.1482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00731956  Sterimol/B1: 2.82745  Sterimol/B2: 2.8909  Sterimol/B3: 4.62911
  Sterimol/B4: 5.53464  Sterimol/L: 16.2793 
 
 Surface and Volume Properties
  Accessible surface: 497.967  Positive charged surface: 272.963  Negative charged surface: 204.201  Volume: 280.125
  Hydrophobic surface: 381.426  Hydrophilic surface: 116.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01084210
CHEMSTAR-ZINC03148574