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NCID-ZINC01605356

 MMsINC code: MMs02257571
Type: Neutral
Formula: C8H9Br2N3O3
SMILES:   BrCC(=O)N(CCBr)C1=CNC(=O)NC1=O
InChI:   InChI=1/C8H9Br2N3O3/c9-1-2-13(6(14)3-10)5-4-11-8(16)12-7(5)15/h4H,1-3H2,(H2,11,12,15,16)

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Potential Energy
Epot(MMFF94)=40.6175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.986 g/mol  logS: -2.73224  SlogP: 0.2856  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.206381  Sterimol/B1: 2.28736  Sterimol/B2: 4.73022  Sterimol/B3: 4.96403
  Sterimol/B4: 6.07152  Sterimol/L: 12.0675 
 
 Surface and Volume Properties
  Accessible surface: 456.562  Positive charged surface: 169.539  Negative charged surface: 287.023  Volume: 230.625
  Hydrophobic surface: 92.9  Hydrophilic surface: 363.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.