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


CHEMBLOCK-ZINC01666567

 MMsINC code: MMs00528551
Type: Neutral
Formula: C4H5N7
SMILES:   [nH]1nc2c(nc(nc2N)N)n1
InChI:   InChI=1/C4H5N7/c5-2-1-3(10-11-9-1)8-4(6)7-2/h(H5,5,6,7,8,9,10,11)

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)=6.8214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.133 g/mol  logS: -1.17878  SlogP: -1.0877  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.4193e-07  Sterimol/B1: 2.09743  Sterimol/B2: 2.09781  Sterimol/B3: 4.03692
  Sterimol/B4: 4.38965  Sterimol/L: 9.83801 
 
 Surface and Volume Properties
  Accessible surface: 296.705  Positive charged surface: 203.988  Negative charged surface: 92.717  Volume: 119.5
  Hydrophobic surface: 0  Hydrophilic surface: 296.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.