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IBS-ZINC04844389

 MMsINC code: MMs01901226
Type: Neutral
Formula: C8H12N4OS
SMILES:   S(C/C(=N/O)/N)c1nc(cc(n1)C)C
InChI:   InChI=1/C8H12N4OS/c1-5-3-6(2)11-8(10-5)14-4-7(9)12-13/h3,13H,4H2,1-2H3,(H2,9,12)

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Potential Energy
Epot(MMFF94)=26.9609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.277 g/mol  logS: -2.63144  SlogP: 0.93194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0184079  Sterimol/B1: 1.969  Sterimol/B2: 2.52072  Sterimol/B3: 2.61352
  Sterimol/B4: 6.90094  Sterimol/L: 12.7776 
 
 Surface and Volume Properties
  Accessible surface: 436.197  Positive charged surface: 279.876  Negative charged surface: 156.321  Volume: 196.875
  Hydrophobic surface: 237.917  Hydrophilic surface: 198.28
 
 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
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Ions/Tautomers related molecules: no related molecules available.