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


PUBCHEM-ZINC03606290

 MMsINC code: MMs03020333
Type: Neutral
Formula: C9H16N2S
SMILES:   s1cc(nc1CCCCC)CN
InChI:   InChI=1/C9H16N2S/c1-2-3-4-5-9-11-8(6-10)7-12-9/h7H,2-6,10H2,1H3

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)=15.4746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.307 g/mol  logS: -1.81207  SlogP: 2.60087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586235  Sterimol/B1: 3.18901  Sterimol/B2: 3.19884  Sterimol/B3: 3.23962
  Sterimol/B4: 4.87665  Sterimol/L: 13.8137 
 
 Surface and Volume Properties
  Accessible surface: 425.643  Positive charged surface: 306.149  Negative charged surface: 119.494  Volume: 192.75
  Hydrophobic surface: 318.344  Hydrophilic surface: 107.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03020334
PUBCHEM-ZINC03606290