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


IBS-ZINC06661255

 MMsINC code: MMs01961700
Type: Neutral
Formula: C13H11N5O2S
SMILES:   s1ccnc1NC(=O)CCN1N=Nc2c(cccc2)C1=O
InChI:   InChI=1/C13H11N5O2S/c19-11(15-13-14-6-8-21-13)5-7-18-12(20)9-3-1-2-4-10(9)16-17-18/h1-4,6,8H,5,7H2,(H,14,15,19)

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)=51.4776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.33 g/mol  logS: -3.10444  SlogP: 2.6264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372061  Sterimol/B1: 2.6834  Sterimol/B2: 2.86978  Sterimol/B3: 3.55559
  Sterimol/B4: 5.13298  Sterimol/L: 17.957 
 
 Surface and Volume Properties
  Accessible surface: 518.066  Positive charged surface: 283.444  Negative charged surface: 234.623  Volume: 258.375
  Hydrophobic surface: 408.152  Hydrophilic surface: 109.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.