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ENAMINE-ZINC05425882

 MMsINC code: MMs01611565
Type: Neutral
Formula: C12H15BrN2O
SMILES:   Brc1cc(cnc1)C(=O)NC1CCCCC1
InChI:   InChI=1/C12H15BrN2O/c13-10-6-9(7-14-8-10)12(16)15-11-4-2-1-3-5-11/h6-8,11H,1-5H2,(H,15,16)

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Potential Energy
Epot(MMFF94)=32.5417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.169 g/mol  logS: -2.8344  SlogP: 2.9066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607927  Sterimol/B1: 2.76413  Sterimol/B2: 2.86023  Sterimol/B3: 3.65055
  Sterimol/B4: 4.32342  Sterimol/L: 15.1381 
 
 Surface and Volume Properties
  Accessible surface: 465.599  Positive charged surface: 287.309  Negative charged surface: 178.29  Volume: 237.25
  Hydrophobic surface: 415.509  Hydrophilic surface: 50.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.