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


PUBCHEM-ZINC05133406

 MMsINC code: MMs03208323
Type: Neutral
Formula: C6H8N3O2+
SMILES:   O=C1NC(CC1)C(=O)C[N+]#N
InChI:   InChI=1/C6H7N3O2/c7-8-3-5(10)4-1-2-6(11)9-4/h4H,1-3H2/p+1/t4-/m0/s1

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)=3.80044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.149 g/mol  logS: -0.33809  SlogP: -0.31282  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.110439  Sterimol/B1: 2.40425  Sterimol/B2: 2.64177  Sterimol/B3: 3.27862
  Sterimol/B4: 4.56615  Sterimol/L: 11.3107 
 
 Surface and Volume Properties
  Accessible surface: 328.067  Positive charged surface: 186.278  Negative charged surface: 141.789  Volume: 136.125
  Hydrophobic surface: 150.32  Hydrophilic surface: 177.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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.