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PUBCHEM-ZINC05519901

 MMsINC code: MMs03295815
Type: Neutral
Formula: C13H10Br2N2O
SMILES:   Brc1cc(Br)ccc1NC(=O)Nc1ccccc1
InChI:   InChI=1/C13H10Br2N2O/c14-9-6-7-12(11(15)8-9)17-13(18)16-10-4-2-1-3-5-10/h1-8H,(H2,16,17,18)

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Potential Energy
Epot(MMFF94)=55.6208 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: 0.0387534  Sterimol/B1: 2.93978  Sterimol/B2: 3.13519  Sterimol/B3: 3.16363
  Sterimol/B4: 5.84165  Sterimol/L: 15.7759 
 
 Surface and Volume Properties
  Accessible surface: 512.673  Positive charged surface: 196.739  Negative charged surface: 315.934  Volume: 264.625
  Hydrophobic surface: 464.267  Hydrophilic surface: 48.406
 
 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.