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


ACROSORGANICS-ZINC02022243

 MMsINC code: MMs00012409
Type: Neutral
Formula: C4H6N2
SMILES:   n1ccn(c1)C
InChI:   InChI=1/C4H6N2/c1-6-3-2-5-4-6/h2-4H,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)=6.59484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 82.106 g/mol  logS: 0.11689  SlogP: 0.7793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504252  Sterimol/B1: 2.09809  Sterimol/B2: 2.51285  Sterimol/B3: 3.15346
  Sterimol/B4: 3.96269  Sterimol/L: 8.11787 
 
 Surface and Volume Properties
  Accessible surface: 247.456  Positive charged surface: 206.794  Negative charged surface: 40.6628  Volume: 88
  Hydrophobic surface: 206.794  Hydrophilic surface: 40.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs00012410
ACROSORGANICS-ZINC02022243