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CHEMBRIDGE-ZINC00031387

 MMsINC code: MMs00583820
Type: Neutral
Formula: C16H11BrN2O
SMILES:   Brc1ccc(nc1)NC(=O)c1c2c(ccc1)cccc2
InChI:   InChI=1/C16H11BrN2O/c17-12-8-9-15(18-10-12)19-16(20)14-7-3-5-11-4-1-2-6-13(11)14/h1-10H,(H,18,19,20)

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Potential Energy
Epot(MMFF94)=79.6371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.181 g/mol  logS: -5.37626  SlogP: 4.2496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000603942  Sterimol/B1: 2.19692  Sterimol/B2: 2.27552  Sterimol/B3: 3.15091
  Sterimol/B4: 6.91025  Sterimol/L: 16.124 
 
 Surface and Volume Properties
  Accessible surface: 515.675  Positive charged surface: 236.612  Negative charged surface: 267.991  Volume: 269.5
  Hydrophobic surface: 467.975  Hydrophilic surface: 47.7
 
 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.