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


PUBCHEM-ZINC06891032

 MMsINC code: MMs03891781
Type: Neutral
Formula: C5H12N4S
SMILES:   S=C(NCCC)N=C(N)N
InChI:   InChI=1/C5H12N4S/c1-2-3-8-5(10)9-4(6)7/h2-3H2,1H3,(H5,6,7,8,9,10)

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)=-27.8445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.245 g/mol  logS: -1.90355  SlogP: -0.4557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529029  Sterimol/B1: 2.71183  Sterimol/B2: 3.23872  Sterimol/B3: 3.57908
  Sterimol/B4: 4.05638  Sterimol/L: 12.608 
 
 Surface and Volume Properties
  Accessible surface: 366.207  Positive charged surface: 251.743  Negative charged surface: 114.463  Volume: 153.5
  Hydrophobic surface: 127.754  Hydrophilic surface: 238.453
 
 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


MMs03891782
PUBCHEM-ZINC06891032