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


AURORAFEINCHEMIE-ZINC04097425

MMsINC code: MMs00468675

Type: Neutral
Formula: C6H17N5+2
SMILES:   [NH2+]=C(NCCCC)NC(=[NH2+])N
InChI:   InChI=1/C6H15N5/c1-2-3-4-10-6(9)11-5(7)8/h2-4H2,1H3,(H6,7,8,9,10,11)/p+2

Download   format file 
Drug Similarity  |  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)=-119.942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.237 g/mol  logS: -1.33579  SlogP: -3.8454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351944  Sterimol/B1: 2.49533  Sterimol/B2: 2.89424  Sterimol/B3: 2.93785
  Sterimol/B4: 3.77487  Sterimol/L: 14.1925 
 
 Surface and Volume Properties
  Accessible surface: 402.23  Positive charged surface: 344.831  Negative charged surface: 57.399  Volume: 171.5
  Hydrophobic surface: 163.829  Hydrophilic surface: 238.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 5
  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


MMs00468676
AURORAFEINCHEMIE-ZINC04097425


MMs00468677
AURORAFEINCHEMIE-ZINC04097425