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APOLLO-ZINC01038935

MMsINC code: MMs00048991

Type: Neutral
Formula: C13H10Br2N2O
SMILES:   Brc1ccccc1NC(=O)Nc1ccccc1Br
InChI:   InChI=1/C13H10Br2N2O/c14-9-5-1-3-7-11(9)16-13(18)17-12-8-4-2-6-10(12)15/h1-8H,(H2,16,17,18)

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Potential Energy
Epot(MMFF94)=62.0532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.044 g/mol  logS: -5.43283  SlogP: 4.8556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369062  Sterimol/B1: 2.45259  Sterimol/B2: 2.74373  Sterimol/B3: 4.22293
  Sterimol/B4: 6.34808  Sterimol/L: 14.3916 
 
 Surface and Volume Properties
  Accessible surface: 502.835  Positive charged surface: 188.889  Negative charged surface: 313.946  Volume: 264.875
  Hydrophobic surface: 466.948  Hydrophilic surface: 35.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.