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


PUBCHEM-ZINC05973925

 MMsINC code: MMs03469472
Type: Neutral
Formula: C7H6N5+
SMILES:   [N+]1=2C(=NC=C1)c1[nH]cnc1NC=2
InChI:   InChI=1/C7H5N5/c1-2-12-4-11-6-5(7(12)8-1)9-3-10-6/h1-4H,(H,8,9,10)/p+1

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)=16.3073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.16 g/mol  logS: -1.30868  SlogP: 0.1074  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.16094e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09899  Sterimol/B3: 2.25863
  Sterimol/B4: 5.51163  Sterimol/L: 10.6214 
 
 Surface and Volume Properties
  Accessible surface: 326.877  Positive charged surface: 275.927  Negative charged surface: 50.9505  Volume: 142
  Hydrophobic surface: 175.947  Hydrophilic surface: 150.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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.