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


IBS-ZINC04295327

 MMsINC code: MMs01883031
Type: Neutral
Formula: C13H11N5OS
SMILES:   s1cccc1C(=O)Nc1nc(n(n1)-c1ccccc1)N
InChI:   InChI=1/C13H11N5OS/c14-12-16-13(15-11(19)10-7-4-8-20-10)17-18(12)9-5-2-1-3-6-9/h1-8H,(H3,14,15,16,17,19)

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)=52.198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.331 g/mol  logS: -4.40227  SlogP: 2.1633  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.010355  Sterimol/B1: 2.57971  Sterimol/B2: 2.69426  Sterimol/B3: 3.32134
  Sterimol/B4: 5.60211  Sterimol/L: 17.2064 
 
 Surface and Volume Properties
  Accessible surface: 504.399  Positive charged surface: 251.073  Negative charged surface: 253.327  Volume: 251.375
  Hydrophobic surface: 356.185  Hydrophilic surface: 148.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.