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


IFLAB-ZINC01691172

 MMsINC code: MMs01985256
Type: Neutral
Formula: C6H5N5
SMILES:   n1cnc2nccnc2c1N
InChI:   InChI=1/C6H5N5/c7-5-4-6(11-3-10-5)9-2-1-8-4/h1-3H,(H2,7,9,10,11)

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)=49.3381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.141 g/mol  logS: -0.85614  SlogP: 0.002  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.82323e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09889  Sterimol/B3: 3.03141
  Sterimol/B4: 4.84126  Sterimol/L: 9.23422 
 
 Surface and Volume Properties
  Accessible surface: 298.912  Positive charged surface: 235.512  Negative charged surface: 63.4  Volume: 133
  Hydrophobic surface: 119.779  Hydrophilic surface: 179.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.