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


PUBCHEM-ZINC02766208

 MMsINC code: MMs02920179
Type: Neutral
Formula: C14H10N4O3S
SMILES:   s1c2c(nc1NNC(=O)c1ccc([N+](=O)[O-])cc1)cccc2
InChI:   InChI=1/C14H10N4O3S/c19-13(9-5-7-10(8-6-9)18(20)21)16-17-14-15-11-3-1-2-4-12(11)22-14/h1-8H,(H,15,17)(H,16,19)

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)=88.2409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.325 g/mol  logS: -5.12924  SlogP: 2.9614  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.16196e-07  Sterimol/B1: 2.18441  Sterimol/B2: 2.18559  Sterimol/B3: 4.42322
  Sterimol/B4: 4.46138  Sterimol/L: 18.4996 
 
 Surface and Volume Properties
  Accessible surface: 531.012  Positive charged surface: 227.332  Negative charged surface: 303.68  Volume: 265.25
  Hydrophobic surface: 343.102  Hydrophilic surface: 187.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.