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ASINEX-ZINC04141957

 MMsINC code: MMs00310345
Type: Neutral
Formula: C10H9BrN4O3S
SMILES:   Brc1cc([N+](=O)[O-])c(N2CCOCC2)c2nsnc12
InChI:   InChI=1/C10H9BrN4O3S/c11-6-5-7(15(16)17)10(9-8(6)12-19-13-9)14-1-3-18-4-2-14/h5H,1-4H2

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Potential Energy
Epot(MMFF94)=159.106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.177 g/mol  logS: -3.99414  SlogP: 2.1986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177744  Sterimol/B1: 3.56919  Sterimol/B2: 3.58661  Sterimol/B3: 4.26791
  Sterimol/B4: 6.75182  Sterimol/L: 12.6887 
 
 Surface and Volume Properties
  Accessible surface: 449.919  Positive charged surface: 256.83  Negative charged surface: 193.089  Volume: 240.375
  Hydrophobic surface: 271.739  Hydrophilic surface: 178.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.