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


PUBCHEM-ZINC06797656

 MMsINC code: MMs03864129
Type: Neutral
Formula: C17H16N2O2
SMILES:   O(\N=C(\N)/c1ccc(cc1)C)C(=O)\C=C/c1ccccc1
InChI:   InChI=1/C17H16N2O2/c1-13-7-10-15(11-8-13)17(18)19-21-16(20)12-9-14-5-3-2-4-6-14/h2-12H,1H3,(H2,18,19)/b12-9-

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)=122.708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.327 g/mol  logS: -4.90797  SlogP: 2.87192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264899  Sterimol/B1: 2.84729  Sterimol/B2: 3.11261  Sterimol/B3: 3.60814
  Sterimol/B4: 6.8812  Sterimol/L: 15.9903 
 
 Surface and Volume Properties
  Accessible surface: 544.777  Positive charged surface: 318.069  Negative charged surface: 226.708  Volume: 278.125
  Hydrophobic surface: 459.176  Hydrophilic surface: 85.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.