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


PUBCHEM-ZINC05413493

 MMsINC code: MMs03261354
Type: Neutral
Formula: C7H15N5
SMILES:   N(C(=N)N1CCCCC1)=C(N)N
InChI:   InChI=1/C7H15N5/c8-6(9)11-7(10)12-4-2-1-3-5-12/h1-5H2,(H5,8,9,10,11)

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)=-49.6038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.232 g/mol  logS: -0.98853  SlogP: -0.31953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0978099  Sterimol/B1: 2.85508  Sterimol/B2: 3.11863  Sterimol/B3: 3.4766
  Sterimol/B4: 4.2653  Sterimol/L: 11.5935 
 
 Surface and Volume Properties
  Accessible surface: 375.19  Positive charged surface: 306.558  Negative charged surface: 68.6311  Volume: 171.5
  Hydrophobic surface: 187.895  Hydrophilic surface: 187.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03261355
PUBCHEM-ZINC05413493