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


ASINEX-ZINC04575271

 MMsINC code: MMs00353180
Type: Neutral
Formula: C10H13N3S
SMILES:   s1cccc1C(n1nc(cc1N)C)C
InChI:   InChI=1/C10H13N3S/c1-7-6-10(11)13(12-7)8(2)9-4-3-5-14-9/h3-6,8H,11H2,1-2H3/t8-/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)=47.0371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.301 g/mol  logS: -1.96224  SlogP: 2.54002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.232734  Sterimol/B1: 2.48306  Sterimol/B2: 3.20665  Sterimol/B3: 4.08657
  Sterimol/B4: 6.30159  Sterimol/L: 11.8196 
 
 Surface and Volume Properties
  Accessible surface: 419.185  Positive charged surface: 244.079  Negative charged surface: 175.106  Volume: 204
  Hydrophobic surface: 342.588  Hydrophilic surface: 76.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.