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ASINEX-ZINC03159210

 MMsINC code: MMs00287347
Type: Neutral
Formula: C14H15BrN2O2
SMILES:   Brc1cc2c(N(CN3CCCCC3)C(=O)C2=O)cc1
InChI:   InChI=1/C14H15BrN2O2/c15-10-4-5-12-11(8-10)13(18)14(19)17(12)9-16-6-2-1-3-7-16/h4-5,8H,1-3,6-7,9H2

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Potential Energy
Epot(MMFF94)=45.6575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.19 g/mol  logS: -3.38266  SlogP: 2.4218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112896  Sterimol/B1: 2.75431  Sterimol/B2: 2.81727  Sterimol/B3: 4.08951
  Sterimol/B4: 6.91687  Sterimol/L: 14.0749 
 
 Surface and Volume Properties
  Accessible surface: 495.966  Positive charged surface: 272.675  Negative charged surface: 223.292  Volume: 263.25
  Hydrophobic surface: 396.268  Hydrophilic surface: 99.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.