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PUBCHEM-ZINC01090827

 MMsINC code: MMs02767727
Type: Neutral
Formula: C18H13Br2N3O2
SMILES:   Brc1cc(cc(Br)c1O)\C=N\NC(=O)c1ccccc1-n1cccc1
InChI:   InChI=1/C18H13Br2N3O2/c19-14-9-12(10-15(20)17(14)24)11-21-22-18(25)13-5-1-2-6-16(13)23-7-3-4-8-23/h1-11,24H,(H,22,25)/b21-11+

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Potential Energy
Epot(MMFF94)=124.819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.129 g/mol  logS: -5.51807  SlogP: 4.4718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0181846  Sterimol/B1: 2.56127  Sterimol/B2: 3.09204  Sterimol/B3: 3.42699
  Sterimol/B4: 8.68241  Sterimol/L: 17.1863 
 
 Surface and Volume Properties
  Accessible surface: 640.638  Positive charged surface: 272.785  Negative charged surface: 367.854  Volume: 347.875
  Hydrophobic surface: 525.626  Hydrophilic surface: 115.012
 
 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.