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


ASINEX-ZINC00612409

 MMsINC code: MMs00140755
Type: Neutral
Formula: C15H13N5OS
SMILES:   s1cc(nc1Nc1ncccn1)-c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C15H13N5OS/c1-10(21)18-12-5-3-11(4-6-12)13-9-22-15(19-13)20-14-16-7-2-8-17-14/h2-9H,1H3,(H,18,21)(H,16,17,19,20)

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)=48.5748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.369 g/mol  logS: -4.5858  SlogP: 3.3021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00435967  Sterimol/B1: 2.51203  Sterimol/B2: 2.56339  Sterimol/B3: 3.9639
  Sterimol/B4: 4.00399  Sterimol/L: 19.4221 
 
 Surface and Volume Properties
  Accessible surface: 547.247  Positive charged surface: 346.272  Negative charged surface: 200.975  Volume: 281.5
  Hydrophobic surface: 421.471  Hydrophilic surface: 125.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.