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


CHEMBRIDGE-ZINC05022791

 MMsINC code: MMs00828137
Type: Tautomer
Formula: C16H12N2O2
SMILES:   O=C1c2c(cccc2)C(=O)C1\C=N/Cc1ccncc1
InChI:   InChI=1/C16H12N2O2/c19-15-12-3-1-2-4-13(12)16(20)14(15)10-18-9-11-5-7-17-8-6-11/h1-8,10,14H,9H2/b18-10-

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)=79.8704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.284 g/mol  logS: -2.5371  SlogP: 2.6142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314419  Sterimol/B1: 2.40446  Sterimol/B2: 3.88056  Sterimol/B3: 4.2077
  Sterimol/B4: 4.56841  Sterimol/L: 15.7925 
 
 Surface and Volume Properties
  Accessible surface: 482.381  Positive charged surface: 296.432  Negative charged surface: 185.948  Volume: 252.5
  Hydrophobic surface: 362.814  Hydrophilic surface: 119.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:  
   
Parent related molecule:


MMs00828136
CHEMBRIDGE-ZINC05022791