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


ACROSORGANICS-ZINC04716356

 MMsINC code: MMs00018518
Type: Tautomer
Formula: C5H14N2+2
SMILES:   [NH2+]1CC[NH2+]CC1C
InChI:   InChI=1/C5H12N2/c1-5-4-6-2-3-7-5/h5-7H,2-4H2,1H3/p+2/t5-/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)=65.602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 102.181 g/mol  logS: 0.44831  SlogP: -2.4847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203537  Sterimol/B1: 2.80974  Sterimol/B2: 3.0345  Sterimol/B3: 3.65184
  Sterimol/B4: 3.74372  Sterimol/L: 8.86309 
 
 Surface and Volume Properties
  Accessible surface: 288.572  Positive charged surface: 270.022  Negative charged surface: 18.5492  Volume: 119.5
  Hydrophobic surface: 177.012  Hydrophilic surface: 111.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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:  
   
Parent related molecule:


MMs00018517
ACROSORGANICS-ZINC04716356