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


MAYBRIDGE-ZINC01040591

 MMsINC code: MMs02153821
Type: Neutral
Formula: C9H7N3O2S
SMILES:   s1cc(nc1-c1cccnc1)C(=O)NO
InChI:   InChI=1/C9H7N3O2S/c13-8(12-14)7-5-15-9(11-7)6-2-1-3-10-4-6/h1-5,14H,(H,12,13)

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)=65.6944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.24 g/mol  logS: -1.89046  SlogP: 1.3241  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.47269e-07  Sterimol/B1: 2.17876  Sterimol/B2: 2.19124  Sterimol/B3: 4.07052
  Sterimol/B4: 4.42908  Sterimol/L: 13.0378 
 
 Surface and Volume Properties
  Accessible surface: 402.106  Positive charged surface: 227.163  Negative charged surface: 174.944  Volume: 185.75
  Hydrophobic surface: 247.335  Hydrophilic surface: 154.771
 
 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.