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


PUBCHEM-ZINC05386011

 MMsINC code: MMs03254788
Type: Neutral
Formula: C8H7N5
SMILES:   n12c(nnc1C)-c1n(C=C2)ccn1
InChI:   InChI=1/C8H7N5/c1-6-10-11-8-7-9-2-3-12(7)4-5-13(6)8/h2-5H,1H3

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)=39.7356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.179 g/mol  logS: -1.50101  SlogP: 0.84882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0114282  Sterimol/B1: 2.10498  Sterimol/B2: 2.51259  Sterimol/B3: 3.91028
  Sterimol/B4: 4.1391  Sterimol/L: 11.7824 
 
 Surface and Volume Properties
  Accessible surface: 349.57  Positive charged surface: 197.545  Negative charged surface: 152.025  Volume: 158
  Hydrophobic surface: 259.081  Hydrophilic surface: 90.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.