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ASINEX-ZINC04587916

 MMsINC code: MMs00354085
Type: Neutral
Formula: C17H14BrN3O2
SMILES:   Brc1cc2NC(=O)/C(=N\c3ccc(NC(=O)C)cc3)/c2cc1C
InChI:   InChI=1/C17H14BrN3O2/c1-9-7-13-15(8-14(9)18)21-17(23)16(13)20-12-5-3-11(4-6-12)19-10(2)22/h3-8H,1-2H3,(H,19,22)(H,20,21,23)

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Potential Energy
Epot(MMFF94)=107.696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.222 g/mol  logS: -5.41966  SlogP: 3.78882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0168787  Sterimol/B1: 2.21241  Sterimol/B2: 2.63038  Sterimol/B3: 2.9451
  Sterimol/B4: 6.43265  Sterimol/L: 18.9424 
 
 Surface and Volume Properties
  Accessible surface: 567.137  Positive charged surface: 296.83  Negative charged surface: 270.307  Volume: 303.5
  Hydrophobic surface: 442.888  Hydrophilic surface: 124.249
 
 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.