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VITASM-ZINC04784659

 MMsINC code: MMs03965608
Type: Neutral
Formula: C15H12Br2N2O2
SMILES:   Brc1cc(Br)cc(\C=N\NC(=O)c2ccccc2)c1OC
InChI:   InChI=1/C15H12Br2N2O2/c1-21-14-11(7-12(16)8-13(14)17)9-18-19-15(20)10-5-3-2-4-6-10/h2-9H,1H3,(H,19,20)/b18-9+

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Potential Energy
Epot(MMFF94)=97.4041 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: 0.0117617  Sterimol/B1: 2.17059  Sterimol/B2: 2.60327  Sterimol/B3: 3.60438
  Sterimol/B4: 7.18216  Sterimol/L: 17.0511 
 
 Surface and Volume Properties
  Accessible surface: 563.64  Positive charged surface: 250.851  Negative charged surface: 312.789  Volume: 306.125
  Hydrophobic surface: 498.427  Hydrophilic surface: 65.213
 
 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.