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


ENAMINE-ZINC03575109

 MMsINC code: MMs01515419
Type: Neutral
Formula: C13H15N3O2
SMILES:   O=[N+]([O-])c1cc(NN\C=C/2\CCC=CC\2)ccc1
InChI:   InChI=1/C13H15N3O2/c17-16(18)13-8-4-7-12(9-13)15-14-10-11-5-2-1-3-6-11/h1-2,4,7-10,14-15H,3,5-6H2/b11-10+

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)=73.3785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.282 g/mol  logS: -2.38332  SlogP: 3.1353  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254068  Sterimol/B1: 2.56316  Sterimol/B2: 3.00141  Sterimol/B3: 3.10965
  Sterimol/B4: 5.78007  Sterimol/L: 15.9794 
 
 Surface and Volume Properties
  Accessible surface: 484.501  Positive charged surface: 257.586  Negative charged surface: 226.915  Volume: 235.125
  Hydrophobic surface: 340.596  Hydrophilic surface: 143.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  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.