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NCID-ZINC01748695

 MMsINC code: MMs02361529
Type: Neutral
Formula: C13H13BrN2O2
SMILES:   BrC=1C(=O)NC(=O)NC=1CCCc1ccccc1
InChI:   InChI=1/C13H13BrN2O2/c14-11-10(15-13(18)16-12(11)17)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H2,15,16,17,18)

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Potential Energy
Epot(MMFF94)=17.7068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.163 g/mol  logS: -4.09744  SlogP: 2.56407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10194  Sterimol/B1: 2.10283  Sterimol/B2: 4.03106  Sterimol/B3: 4.66787
  Sterimol/B4: 5.18668  Sterimol/L: 13.911 
 
 Surface and Volume Properties
  Accessible surface: 483.626  Positive charged surface: 234.304  Negative charged surface: 249.322  Volume: 249.125
  Hydrophobic surface: 337.831  Hydrophilic surface: 145.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.