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PUBCHEM-ZINC02506338

 MMsINC code: MMs02890361
Type: Neutral
Formula: C17H16Br2N2O3
SMILES:   Brc1cc(C(=O)N\N=C\c2cc(Br)ccc2OCC)c(OC)cc1
InChI:   InChI=1/C17H16Br2N2O3/c1-3-24-15-6-4-12(18)8-11(15)10-20-21-17(22)14-9-13(19)5-7-16(14)23-2/h4-10H,3H2,1-2H3,(H,21,22)/b20-10+

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Potential Energy
Epot(MMFF94)=111.929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.134 g/mol  logS: -6.1469  SlogP: 4.3828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00719351  Sterimol/B1: 2.37763  Sterimol/B2: 2.38811  Sterimol/B3: 2.53012
  Sterimol/B4: 9.77612  Sterimol/L: 17.1557 
 
 Surface and Volume Properties
  Accessible surface: 642.063  Positive charged surface: 336.732  Negative charged surface: 305.33  Volume: 348.375
  Hydrophobic surface: 565.296  Hydrophilic surface: 76.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.