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


PUBCHEM-ZINC06575016

 MMsINC code: MMs03804692
Type: Neutral
Formula: C15H16N6O
SMILES:   O=NN(N\C(=N/N=C/c1ccccc1)\N)Cc1ccccc1
InChI:   InChI=1/C15H16N6O/c16-15(18-17-11-13-7-3-1-4-8-13)19-21(20-22)12-14-9-5-2-6-10-14/h1-11H,12H2,(H3,16,18,19)/b17-11+

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)=71.778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.334 g/mol  logS: -3.71077  SlogP: 2.2898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429554  Sterimol/B1: 2.63938  Sterimol/B2: 4.12261  Sterimol/B3: 4.52225
  Sterimol/B4: 5.60539  Sterimol/L: 18.5557 
 
 Surface and Volume Properties
  Accessible surface: 580.228  Positive charged surface: 325.801  Negative charged surface: 254.426  Volume: 288.875
  Hydrophobic surface: 471.16  Hydrophilic surface: 109.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.