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


ACROSORGANICS-ZINC00090751

 MMsINC code: MMs00003923
Type: Tautomer
Formula: C5H3N4+
SMILES:   [nH+]1c[nH]c(C#N)c1C#N
InChI:   InChI=1/C5H2N4/c6-1-4-5(2-7)9-3-8-4/h3H,(H,8,9)/p+1

Download   format file 
Drug Similarity  |  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)=20.0547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 119.107 g/mol  logS: -0.97241  SlogP: -0.427832  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.66714e-08  Sterimol/B1: 2.0969  Sterimol/B2: 2.09735  Sterimol/B3: 4.1943
  Sterimol/B4: 4.19468  Sterimol/L: 8.69783 
 
 Surface and Volume Properties
  Accessible surface: 286.948  Positive charged surface: 182.687  Negative charged surface: 104.261  Volume: 112.375
  Hydrophobic surface: 22.3736  Hydrophilic surface: 264.5744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:  
   
Parent related molecule:


MMs00003922
ACROSORGANICS-ZINC00090751