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


NCID-ZINC03953957

 MMsINC code: MMs02382120
Type: Neutral
Formula: C10H9N9O2S
SMILES:   S(c1ncnc(NC)c1[N+](=O)[O-])c1nc(nc2[nH]cnc12)N
InChI:   InChI=1/C10H9N9O2S/c1-12-7-5(19(20)21)9(16-3-15-7)22-8-4-6(14-2-13-4)17-10(11)18-8/h2-3H,1H3,(H,12,15,16)(H3,11,13,14,17,18)

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)=36.0368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.309 g/mol  logS: -5.06315  SlogP: 0.8262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00863953  Sterimol/B1: 2.86387  Sterimol/B2: 2.86571  Sterimol/B3: 4.599
  Sterimol/B4: 5.31488  Sterimol/L: 15.6345 
 
 Surface and Volume Properties
  Accessible surface: 502.248  Positive charged surface: 349.279  Negative charged surface: 152.969  Volume: 253.625
  Hydrophobic surface: 182.991  Hydrophilic surface: 319.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.