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PUBCHEM-ZINC05552149

 MMsINC code: MMs03304994
Type: Neutral
Formula: C8H13BrN2O2
SMILES:   BrC1CN(CCCC)C(=O)NC1=O
InChI:   InChI=1/C8H13BrN2O2/c1-2-3-4-11-5-6(9)7(12)10-8(11)13/h6H,2-5H2,1H3,(H,10,12,13)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=-12.775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.108 g/mol  logS: -2.17222  SlogP: 1.5217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101087  Sterimol/B1: 2.35119  Sterimol/B2: 3.67597  Sterimol/B3: 3.83636
  Sterimol/B4: 4.48916  Sterimol/L: 12.8077 
 
 Surface and Volume Properties
  Accessible surface: 405.71  Positive charged surface: 229.226  Negative charged surface: 176.484  Volume: 194.375
  Hydrophobic surface: 195.087  Hydrophilic surface: 210.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.