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VITASM-ZINC04691216

 MMsINC code: MMs03957317
Type: Neutral
Formula: C13H10Br2N2O3
SMILES:   Brc1cc(cc(Br)c1O)\C=C\1/NC(=O)N(CC=C)C/1=O
InChI:   InChI=1/C13H10Br2N2O3/c1-2-3-17-12(19)10(16-13(17)20)6-7-4-8(14)11(18)9(15)5-7/h2,4-6,18H,1,3H2,(H,16,20)/b10-6+

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Potential Energy
Epot(MMFF94)=43.9529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.042 g/mol  logS: -4.68882  SlogP: 2.9959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474184  Sterimol/B1: 2.67664  Sterimol/B2: 3.65625  Sterimol/B3: 3.90889
  Sterimol/B4: 6.08045  Sterimol/L: 15.1645 
 
 Surface and Volume Properties
  Accessible surface: 526.806  Positive charged surface: 221.871  Negative charged surface: 304.935  Volume: 278.875
  Hydrophobic surface: 344.802  Hydrophilic surface: 182.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.