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PUBCHEM-ZINC02506281

 MMsINC code: MMs02890309
Type: Neutral
Formula: C17H14Br2N2O3
SMILES:   Brc1cc(C(=O)N\N=C\c2cc(Br)ccc2O)c(OCC=C)cc1
InChI:   InChI=1/C17H14Br2N2O3/c1-2-7-24-16-6-4-13(19)9-14(16)17(23)21-20-10-11-8-12(18)3-5-15(11)22/h2-6,8-10,22H,1,7H2,(H,21,23)/b20-10+

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Potential Energy
Epot(MMFF94)=107.766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.118 g/mol  logS: -5.90359  SlogP: 4.2459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00773968  Sterimol/B1: 2.15396  Sterimol/B2: 2.55928  Sterimol/B3: 3.07354
  Sterimol/B4: 11.0369  Sterimol/L: 17.6657 
 
 Surface and Volume Properties
  Accessible surface: 647.521  Positive charged surface: 284.03  Negative charged surface: 363.491  Volume: 341.5
  Hydrophobic surface: 486.094  Hydrophilic surface: 161.427
 
 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.