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


PUBCHEM-ZINC05566111

 MMsINC code: MMs03308452
Type: Neutral
Formula: C14H13N5O2
SMILES:   O=[N+]([O-])c1ccc(N=N\C(=N\Nc2ccccc2)\C)cc1
InChI:   InChI=1/C14H13N5O2/c1-11(15-17-12-5-3-2-4-6-12)16-18-13-7-9-14(10-8-13)19(20)21/h2-10,17H,1H3/b15-11-,18-16+

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)=96.5662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.291 g/mol  logS: -4.25464  SlogP: 4.124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00288605  Sterimol/B1: 1.969  Sterimol/B2: 2.05127  Sterimol/B3: 2.4907
  Sterimol/B4: 8.44999  Sterimol/L: 17.3871 
 
 Surface and Volume Properties
  Accessible surface: 533.146  Positive charged surface: 259.012  Negative charged surface: 274.133  Volume: 261.5
  Hydrophobic surface: 420.206  Hydrophilic surface: 112.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.