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PUBCHEM-ZINC06093304

 MMsINC code: MMs03539540
Type: Neutral
Formula: C16H13BrClN3O
SMILES:   Brc1ccc(cc1)C(O)(Cn1ncnc1)c1ccc(Cl)cc1
InChI:   InChI=1/C16H13BrClN3O/c17-14-5-1-12(2-6-14)16(22,9-21-11-19-10-20-21)13-3-7-15(18)8-4-13/h1-8,10-11,22H,9H2/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=97.4163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.657 g/mol  logS: -5.03533  SlogP: 4.208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.273853  Sterimol/B1: 2.67027  Sterimol/B2: 4.37261  Sterimol/B3: 5.2407
  Sterimol/B4: 6.37144  Sterimol/L: 14.0748 
 
 Surface and Volume Properties
  Accessible surface: 542.931  Positive charged surface: 243.732  Negative charged surface: 299.199  Volume: 302.5
  Hydrophobic surface: 454.039  Hydrophilic surface: 88.892
 
 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.