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PUBCHEM-ZINC06974455

 MMsINC code: MMs03908547
Type: Neutral
Formula: C17H13BrCl2N2O
SMILES:   Brc1ccc2[nH]c(\C=N\CCc3cc(Cl)ccc3)c(O)c2c1Cl
InChI:   InChI=1/C17H13BrCl2N2O/c18-12-4-5-13-15(16(12)20)17(23)14(22-13)9-21-7-6-10-2-1-3-11(19)8-10/h1-5,8-9,22-23H,6-7H2/b21-9+

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Potential Energy
Epot(MMFF94)=67.8676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.114 g/mol  logS: -5.95497  SlogP: 5.60437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0172699  Sterimol/B1: 2.34538  Sterimol/B2: 2.71126  Sterimol/B3: 3.56494
  Sterimol/B4: 6.34967  Sterimol/L: 19.2125 
 
 Surface and Volume Properties
  Accessible surface: 609.308  Positive charged surface: 264.088  Negative charged surface: 339.835  Volume: 326.5
  Hydrophobic surface: 528.122  Hydrophilic surface: 81.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.