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NCID-ZINC04722303

 MMsINC code: MMs02397540
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-/m0/s1

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Potential Energy
Epot(MMFF94)=-10.7395 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: 0.0911209  Sterimol/B1: 2.2909  Sterimol/B2: 3.77746  Sterimol/B3: 4.11806
  Sterimol/B4: 4.38712  Sterimol/L: 12.8157 
 
 Surface and Volume Properties
  Accessible surface: 408.479  Positive charged surface: 235.468  Negative charged surface: 173.011  Volume: 195.25
  Hydrophobic surface: 194.432  Hydrophilic surface: 214.047
 
 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.