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


CHEMBRIDGE-ZINC04978107

 MMsINC code: MMs00816921
Type: Neutral
Formula: C19H16N2O2
SMILES:   O(\N=C(\N)/c1ccc(cc1)C)C(=O)c1c2c(ccc1)cccc2
InChI:   InChI=1/C19H16N2O2/c1-13-9-11-15(12-10-13)18(20)21-23-19(22)17-8-4-6-14-5-2-3-7-16(14)17/h2-12H,1H3,(H2,20,21)

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)=122.242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.349 g/mol  logS: -6.28003  SlogP: 3.62552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00220966  Sterimol/B1: 2.22402  Sterimol/B2: 2.51476  Sterimol/B3: 3.86956
  Sterimol/B4: 6.20566  Sterimol/L: 18.0618 
 
 Surface and Volume Properties
  Accessible surface: 565.849  Positive charged surface: 304.648  Negative charged surface: 250.629  Volume: 298.125
  Hydrophobic surface: 472.41  Hydrophilic surface: 93.439
 
 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.