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


ASINEX-ZINC00129168

 MMsINC code: MMs00079897
Type: Neutral
Formula: C11H13N3S
SMILES:   s1c2CC(CCc2c2c1ncnc2N)C
InChI:   InChI=1/C11H13N3S/c1-6-2-3-7-8(4-6)15-11-9(7)10(12)13-5-14-11/h5-6H,2-4H2,1H3,(H2,12,13,14)/t6-/m0/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)=30.6028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.312 g/mol  logS: -4.18884  SlogP: 2.39824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042789  Sterimol/B1: 2.80617  Sterimol/B2: 3.08886  Sterimol/B3: 4.10041
  Sterimol/B4: 4.78096  Sterimol/L: 12.8101 
 
 Surface and Volume Properties
  Accessible surface: 400.48  Positive charged surface: 274.528  Negative charged surface: 120.818  Volume: 204.125
  Hydrophobic surface: 250.077  Hydrophilic surface: 150.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules: no related molecules available.