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PUBCHEM-ZINC05092990

 MMsINC code: MMs03198763
Type: Neutral
Formula: C9H7BrN4OS
SMILES:   Brc1cc2c([nH]c(O)c2N=NC(=S)N)cc1
InChI:   InChI=1/C9H7BrN4OS/c10-4-1-2-6-5(3-4)7(8(15)12-6)13-14-9(11)16/h1-3,12,15H,(H2,11,16)/b14-13+

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Potential Energy
Epot(MMFF94)=46.1444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.152 g/mol  logS: -4.17133  SlogP: 2.9633  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00294529  Sterimol/B1: 2.30392  Sterimol/B2: 2.36208  Sterimol/B3: 4.61155
  Sterimol/B4: 5.00999  Sterimol/L: 13.4061 
 
 Surface and Volume Properties
  Accessible surface: 460.542  Positive charged surface: 185.945  Negative charged surface: 268.786  Volume: 217.875
  Hydrophobic surface: 241.887  Hydrophilic surface: 218.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.