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


ACROSORGANICS-ZINC01530259

 MMsINC code: MMs00008906
Type: Tautomer
Formula: C3H7N2+
SMILES:   [NH3+]CCC#N
InChI:   InChI=1/C3H6N2/c4-2-1-3-5/h1-2,4H2/p+1

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)=4.81288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 71.103 g/mol  logS: 0.4832  SlogP: -0.858016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146124  Sterimol/B1: 2.12551  Sterimol/B2: 2.37603  Sterimol/B3: 2.37604
  Sterimol/B4: 3.20953  Sterimol/L: 8.77857 
 
 Surface and Volume Properties
  Accessible surface: 245.293  Positive charged surface: 195.04  Negative charged surface: 50.2527  Volume: 81.25
  Hydrophobic surface: 82.0325  Hydrophilic surface: 163.2605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs00008905
ACROSORGANICS-ZINC01530259