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


PUBCHEM-ZINC06491919

 MMsINC code: MMs03765558
Type: Neutral
Formula: C5H12N2-2
SMILES:   [NH-]C(CC([NH-])C)C
InChI:   InChI=1/C5H12N2/c1-4(6)3-5(2)7/h4-7H,3H2,1-2H3/q-2/t4-,5-/m1/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)=40.0343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 100.165 g/mol  logS: 0.12177  SlogP: 0.7193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19018  Sterimol/B1: 2.17653  Sterimol/B2: 2.96769  Sterimol/B3: 3.55604
  Sterimol/B4: 3.71649  Sterimol/L: 9.70799 
 
 Surface and Volume Properties
  Accessible surface: 292.635  Positive charged surface: 196.65  Negative charged surface: 95.9846  Volume: 119.75
  Hydrophobic surface: 161.082  Hydrophilic surface: 131.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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.