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


PUBCHEM-ZINC05638455

 MMsINC code: MMs03331689
Type: Neutral
Formula: C17H16N2O2
SMILES:   OC(=O)c1ccc(N\N=C\C(=C/c2ccccc2)\C)cc1
InChI:   InChI=1/C17H16N2O2/c1-13(11-14-5-3-2-4-6-14)12-18-19-16-9-7-15(8-10-16)17(20)21/h2-12,19H,1H3,(H,20,21)/b13-11+,18-12+

Download   format file 
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)=91.3404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.327 g/mol  logS: -3.49908  SlogP: 3.886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0114559  Sterimol/B1: 2.37996  Sterimol/B2: 3.03075  Sterimol/B3: 3.23414
  Sterimol/B4: 5.0806  Sterimol/L: 18.4475 
 
 Surface and Volume Properties
  Accessible surface: 542.166  Positive charged surface: 311.628  Negative charged surface: 230.538  Volume: 278.5
  Hydrophobic surface: 402.916  Hydrophilic surface: 139.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03331690
PUBCHEM-ZINC05638455