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


NCID-ZINC05215416

 MMsINC code: MMs02449591
Type: Neutral
Formula: C22H14N4O2
SMILES:   OC(=O)c1ccccc1\N=C\1/N2C(=Nc3c/1cccc3)c1c(cccc1)C2=N
InChI:   InChI=1/C22H14N4O2/c23-19-13-7-1-2-8-14(13)20-24-17-11-5-3-9-15(17)21(26(19)20)25-18-12-6-4-10-16(18)22(27)28/h1-12,23H,(H,27,28)/b23-19+,25-21+

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)=161.939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.38 g/mol  logS: -6.45186  SlogP: 4.19597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0935468  Sterimol/B1: 1.307  Sterimol/B2: 3.94885  Sterimol/B3: 4.87292
  Sterimol/B4: 9.6293  Sterimol/L: 15.6595 
 
 Surface and Volume Properties
  Accessible surface: 574.334  Positive charged surface: 335.215  Negative charged surface: 239.12  Volume: 333.75
  Hydrophobic surface: 419.684  Hydrophilic surface: 154.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02449592
NCID-ZINC05215416