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


ALFAAESAR-ZINC00165356

 MMsINC code: MMs00020579
Type: Neutral
Formula: C5H4N4
SMILES:   n1cncc(C#N)c1N
InChI:   InChI=1/C5H4N4/c6-1-4-2-8-3-9-5(4)7/h2-3H,(H2,7,8,9)

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)=9.24823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 120.115 g/mol  logS: -0.67081  SlogP: -0.069516  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.82804e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09808  Sterimol/B3: 2.56519
  Sterimol/B4: 5.1887  Sterimol/L: 9.05098 
 
 Surface and Volume Properties
  Accessible surface: 279.284  Positive charged surface: 189.425  Negative charged surface: 89.8592  Volume: 110.75
  Hydrophobic surface: 71.9918  Hydrophilic surface: 207.2922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.