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PUBCHEM-ZINC06095440

 MMsINC code: MMs03541524
Type: Neutral
Formula: C16H13BrFN3O
SMILES:   Brc1ccccc1C(O)(Cn1ncnc1)c1ccc(F)cc1
InChI:   InChI=1/C16H13BrFN3O/c17-15-4-2-1-3-14(15)16(22,9-21-11-19-10-20-21)12-5-7-13(18)8-6-12/h1-8,10-11,22H,9H2/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=113.897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.202 g/mol  logS: -4.59602  SlogP: 3.6937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.247885  Sterimol/B1: 2.87932  Sterimol/B2: 3.3047  Sterimol/B3: 5.03758
  Sterimol/B4: 6.75362  Sterimol/L: 13.2725 
 
 Surface and Volume Properties
  Accessible surface: 490.957  Positive charged surface: 268.568  Negative charged surface: 222.388  Volume: 287.375
  Hydrophobic surface: 404.943  Hydrophilic surface: 86.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.