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


PUBCHEM-ZINC05941069

 MMsINC code: MMs03454210
Type: Neutral
Formula: C10H12N8OS
SMILES:   S1C(n2c3ncnc(N)c3nc2)C(N=[N+]=[N-])CC1CO
InChI:   InChI=1/C10H12N8OS/c11-8-7-9(14-3-13-8)18(4-15-7)10-6(16-17-12)1-5(2-19)20-10/h3-6,10,19H,1-2H2,(H2,11,13,14)/t5-,6+,10+/m1/s1

Download   format file 
Drug Similarity  |  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)=66.9044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.327 g/mol  logS: -2.58489  SlogP: 1.1793  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0619621  Sterimol/B1: 2.43465  Sterimol/B2: 4.06683  Sterimol/B3: 4.4272
  Sterimol/B4: 5.60513  Sterimol/L: 14.9451 
 
 Surface and Volume Properties
  Accessible surface: 487.083  Positive charged surface: 327.545  Negative charged surface: 159.537  Volume: 244.375
  Hydrophobic surface: 177.25  Hydrophilic surface: 309.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.