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


PUBCHEM-ZINC03869370

 MMsINC code: MMs03078493
Type: Neutral
Formula: C7H9N5O
SMILES:   O=C1N=C(Nc2[nH]cc(c12)CN)N
InChI:   InChI=1/C7H9N5O/c8-1-3-2-10-5-4(3)6(13)12-7(9)11-5/h2H,1,8H2,(H4,9,10,11,12,13)

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)=-0.382366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.183 g/mol  logS: -0.55806  SlogP: -0.3798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431382  Sterimol/B1: 2.48346  Sterimol/B2: 2.5871  Sterimol/B3: 3.02105
  Sterimol/B4: 5.91733  Sterimol/L: 11.1626 
 
 Surface and Volume Properties
  Accessible surface: 353.989  Positive charged surface: 247.375  Negative charged surface: 106.614  Volume: 156.75
  Hydrophobic surface: 74.9636  Hydrophilic surface: 279.0254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03078494
PUBCHEM-ZINC03869370