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


ALFAAESAR-ZINC01704503

 MMsINC code: MMs00021996
Type: Neutral
Formula: C5H7N2+
SMILES:   [nH+]1ccn(c1)C=C
InChI:   InChI=1/C5H6N2/c1-2-7-4-3-6-5-7/h2-5H,1H2/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)=17.6182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 95.125 g/mol  logS: -0.1217  SlogP: 0.4027  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.82047e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09766  Sterimol/B3: 3.14171
  Sterimol/B4: 3.97899  Sterimol/L: 9.58327 
 
 Surface and Volume Properties
  Accessible surface: 274.826  Positive charged surface: 233.814  Negative charged surface: 41.0113  Volume: 105.75
  Hydrophobic surface: 108.216  Hydrophilic surface: 166.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:  
   

Ions/Tautomers related molecules


MMs00021997
ALFAAESAR-ZINC01704503