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PUBCHEM-ZINC00361111

 MMsINC code: MMs02662503
Type: Neutral
Formula: C14H11BrClNO
SMILES:   Brc1cc(\C=N\c2cc(Cl)ccc2)c(OC)cc1
InChI:   InChI=1/C14H11BrClNO/c1-18-14-6-5-11(15)7-10(14)9-17-13-4-2-3-12(16)8-13/h2-9H,1H3/b17-9+

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Potential Energy
Epot(MMFF94)=62.1308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.605 g/mol  logS: -5.18468  SlogP: 4.8617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398025  Sterimol/B1: 2.3025  Sterimol/B2: 3.06157  Sterimol/B3: 3.30753
  Sterimol/B4: 8.36058  Sterimol/L: 14.2346 
 
 Surface and Volume Properties
  Accessible surface: 517.811  Positive charged surface: 245.106  Negative charged surface: 272.705  Volume: 263.625
  Hydrophobic surface: 502.393  Hydrophilic surface: 15.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.