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IFLAB-ZINC04496941

 MMsINC code: MMs02054802
Type: Neutral
Formula: C15H13BrN2O3
SMILES:   Brc1oc(cc1)C(=O)NC1CC(=O)N(C1)c1ccccc1
InChI:   InChI=1/C15H13BrN2O3/c16-13-7-6-12(21-13)15(20)17-10-8-14(19)18(9-10)11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H,17,20)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=50.094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.184 g/mol  logS: -4.60543  SlogP: 2.5774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0990234  Sterimol/B1: 3.5901  Sterimol/B2: 3.92812  Sterimol/B3: 4.74293
  Sterimol/B4: 6.34989  Sterimol/L: 15.6219 
 
 Surface and Volume Properties
  Accessible surface: 545.749  Positive charged surface: 257.472  Negative charged surface: 288.277  Volume: 279.375
  Hydrophobic surface: 461.351  Hydrophilic surface: 84.398
 
 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.