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


PUBCHEM-ZINC05685261

 MMsINC code: MMs03347063
Type: Neutral
Formula: C16H13N5O2
SMILES:   O=[N+]([O-])c1ccc(N\N=C\c2cn(nc2)-c2ccccc2)cc1
InChI:   InChI=1/C16H13N5O2/c22-21(23)16-8-6-14(7-9-16)19-17-10-13-11-18-20(12-13)15-4-2-1-3-5-15/h1-12,19H/b17-10+

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)=97.9528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.313 g/mol  logS: -3.95105  SlogP: 3.2265  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.0835e-07  Sterimol/B1: 2.09982  Sterimol/B2: 2.10115  Sterimol/B3: 4.05352
  Sterimol/B4: 4.19568  Sterimol/L: 20.2844 
 
 Surface and Volume Properties
  Accessible surface: 565.352  Positive charged surface: 275.752  Negative charged surface: 289.6  Volume: 284.125
  Hydrophobic surface: 407.736  Hydrophilic surface: 157.616
 
 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.