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CHEMBRIDGE-ZINC04997395

 MMsINC code: MMs00824462
Type: Neutral
Formula: C14H10BrNO2
SMILES:   Brc1cc2c3c(cccc3c1)C(=O)N(CC)C2=O
InChI:   InChI=1/C14H10BrNO2/c1-2-16-13(17)10-5-3-4-8-6-9(15)7-11(12(8)10)14(16)18/h3-7H,2H2,1H3

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Potential Energy
Epot(MMFF94)=36.9592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.143 g/mol  logS: -5.23021  SlogP: 3.2182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417246  Sterimol/B1: 2.03746  Sterimol/B2: 3.4152  Sterimol/B3: 5.05218
  Sterimol/B4: 5.96186  Sterimol/L: 12.1763 
 
 Surface and Volume Properties
  Accessible surface: 447.638  Positive charged surface: 199.765  Negative charged surface: 237.516  Volume: 240.875
  Hydrophobic surface: 364.879  Hydrophilic surface: 82.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.