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PUBCHEM-ZINC05555071

 MMsINC code: MMs03305688
Type: Neutral
Formula: C7H11BrN2O2
SMILES:   BrC1CN(CCC)C(=O)NC1=O
InChI:   InChI=1/C7H11BrN2O2/c1-2-3-10-4-5(8)6(11)9-7(10)12/h5H,2-4H2,1H3,(H,9,11,12)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=-12.7335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.081 g/mol  logS: -1.657  SlogP: 1.1316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110944  Sterimol/B1: 2.88471  Sterimol/B2: 3.49387  Sterimol/B3: 4.03045
  Sterimol/B4: 4.17451  Sterimol/L: 11.5432 
 
 Surface and Volume Properties
  Accessible surface: 374.067  Positive charged surface: 201.549  Negative charged surface: 172.518  Volume: 179.375
  Hydrophobic surface: 164.207  Hydrophilic surface: 209.86
 
 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.