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


CHEMSTAR-ZINC03161158

 MMsINC code: MMs01085018
Type: Neutral
Formula: C8H9N5O2
SMILES:   O=[N+]([O-])c1cc(cc(c1)C(N)=N)C(N)=N
InChI:   InChI=1/C8H9N5O2/c9-7(10)4-1-5(8(11)12)3-6(2-4)13(14)15/h1-3H,(H3,9,10)(H3,11,12)

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)=38.3256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.193 g/mol  logS: -3.08087  SlogP: 0.16294  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.55361e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09813  Sterimol/B3: 3.42024
  Sterimol/B4: 6.74778  Sterimol/L: 11.6311 
 
 Surface and Volume Properties
  Accessible surface: 379.268  Positive charged surface: 189.475  Negative charged surface: 189.792  Volume: 178.25
  Hydrophobic surface: 73.003  Hydrophilic surface: 306.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01085019
CHEMSTAR-ZINC03161158