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ENAMINE-ZINC00972492

 MMsINC code: MMs01236959
Type: Neutral
Formula: C15H12Br2N2O2
SMILES:   Brc1ccc(Br)cc1\C=N\NC(=O)c1ccc(OC)cc1
InChI:   InChI=1/C15H12Br2N2O2/c1-21-13-5-2-10(3-6-13)15(20)19-18-9-11-8-12(16)4-7-14(11)17/h2-9H,1H3,(H,19,20)/b18-9+

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Potential Energy
Epot(MMFF94)=105.869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.081 g/mol  logS: -5.76931  SlogP: 3.9841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00221704  Sterimol/B1: 2.3745  Sterimol/B2: 2.37462  Sterimol/B3: 3.51612
  Sterimol/B4: 5.8147  Sterimol/L: 18.6989 
 
 Surface and Volume Properties
  Accessible surface: 567.95  Positive charged surface: 273.398  Negative charged surface: 294.552  Volume: 304.5
  Hydrophobic surface: 497.733  Hydrophilic surface: 70.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.