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


MDPI-ZINC04235316

 MMsINC code: MMs02184279
Type: Neutral
Formula: C15H14N2O
SMILES:   O\N=C(/C=C\c1ccc(N)cc1)\c1ccccc1
InChI:   InChI=1/C15H14N2O/c16-14-9-6-12(7-10-14)8-11-15(17-18)13-4-2-1-3-5-13/h1-11,18H,16H2/b11-8-,17-15-

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)=116.298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.29 g/mol  logS: -3.49961  SlogP: 3.1605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0811717  Sterimol/B1: 2.99381  Sterimol/B2: 3.22287  Sterimol/B3: 3.27992
  Sterimol/B4: 5.51486  Sterimol/L: 14.3577 
 
 Surface and Volume Properties
  Accessible surface: 461.984  Positive charged surface: 282.392  Negative charged surface: 179.592  Volume: 240.5
  Hydrophobic surface: 360.73  Hydrophilic surface: 101.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.