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


ACROSORGANICS-ZINC01530259

MMsINC code: MMs00008905

Type: Neutral
Formula: C3H6N2
SMILES:   NCCC#N
InChI:   InChI=1/C3H6N2/c4-2-1-3-5/h1-2,4H2

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)=0.870495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 70.095 g/mol  logS: 0.45881  SlogP: -0.141216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129928  Sterimol/B1: 2.25106  Sterimol/B2: 2.47281  Sterimol/B3: 2.58921
  Sterimol/B4: 3.2962  Sterimol/L: 8.73245 
 
 Surface and Volume Properties
  Accessible surface: 236.895  Positive charged surface: 174.036  Negative charged surface: 62.8583  Volume: 79.75
  Hydrophobic surface: 90.0972  Hydrophilic surface: 146.7978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00008906
ACROSORGANICS-ZINC01530259