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


PUBCHEM-ZINC06192911

 MMsINC code: MMs03592827
Type: Neutral
Formula: C20H16N2O
SMILES:   O1NC(=NC1(c1ccccc1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C20H16N2O/c1-4-10-16(11-5-1)19-21-20(23-22-19,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H,(H,21,22)

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)=98.7424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.361 g/mol  logS: -5.62094  SlogP: 4.1808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209111  Sterimol/B1: 3.56876  Sterimol/B2: 4.40914  Sterimol/B3: 5.85127
  Sterimol/B4: 5.89759  Sterimol/L: 13.4946 
 
 Surface and Volume Properties
  Accessible surface: 556.895  Positive charged surface: 291.46  Negative charged surface: 265.435  Volume: 302.625
  Hydrophobic surface: 515.969  Hydrophilic surface: 40.926
 
 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.