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PUBCHEM-ZINC06234238

 MMsINC code: MMs03627769
Type: Neutral
Formula: C14H11BrClN3O2
SMILES:   Brc1cc(\C=N\NC(=O)c2ccc(nc2)C)c(O)c(Cl)c1
InChI:   InChI=1/C14H11BrClN3O2/c1-8-2-3-9(6-17-8)14(21)19-18-7-10-4-11(15)5-12(16)13(10)20/h2-7,20H,1H3,(H,19,21)/b18-7+

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Potential Energy
Epot(MMFF94)=90.6293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.618 g/mol  logS: -4.05613  SlogP: 3.27542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0034128  Sterimol/B1: 2.1697  Sterimol/B2: 2.50762  Sterimol/B3: 3.89558
  Sterimol/B4: 5.67001  Sterimol/L: 18.0013 
 
 Surface and Volume Properties
  Accessible surface: 564.961  Positive charged surface: 269.019  Negative charged surface: 295.942  Volume: 284.875
  Hydrophobic surface: 452.346  Hydrophilic surface: 112.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.