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PUBCHEM-ZINC06974240

 MMsINC code: MMs03908345
Type: Neutral
Formula: C10H9BrN4OS
SMILES:   Brc1cc2c(n(C)c(O)c2N=NC(=S)N)cc1
InChI:   InChI=1/C10H9BrN4OS/c1-15-7-3-2-5(11)4-6(7)8(9(15)16)13-14-10(12)17/h2-4,16H,1H3,(H2,12,17)/b14-13+

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Potential Energy
Epot(MMFF94)=49.8463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.179 g/mol  logS: -4.06534  SlogP: 3.3329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00980072  Sterimol/B1: 2.14856  Sterimol/B2: 2.25775  Sterimol/B3: 2.50695
  Sterimol/B4: 9.05144  Sterimol/L: 13.3993 
 
 Surface and Volume Properties
  Accessible surface: 479.99  Positive charged surface: 220.49  Negative charged surface: 253.939  Volume: 236
  Hydrophobic surface: 292.09  Hydrophilic surface: 187.9
 
 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.