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


CHEMBLOCK-ZINC06668017

 MMsINC code: MMs00582169
Type: Neutral
Formula: C10H7N5O4S
SMILES:   s1nc2c(n1)c1N(C)C(=O)C(=O)N(c1cc2[N+](=O)[O-])C
InChI:   InChI=1/C10H7N5O4S/c1-13-5-3-4(15(18)19)6-7(12-20-11-6)8(5)14(2)10(17)9(13)16/h3H,1-2H3

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)=117.901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.263 g/mol  logS: -3.0259  SlogP: 0.5387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0223326  Sterimol/B1: 2.17951  Sterimol/B2: 2.51302  Sterimol/B3: 2.51303
  Sterimol/B4: 9.17219  Sterimol/L: 11.9879 
 
 Surface and Volume Properties
  Accessible surface: 425.341  Positive charged surface: 266.967  Negative charged surface: 158.373  Volume: 220.75
  Hydrophobic surface: 168.275  Hydrophilic surface: 257.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.