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ASINEX-ZINC04893877

 MMsINC code: MMs00397088
Type: Neutral
Formula: C15H14BrN3O2
SMILES:   Brc1cc(C)c(O)c(c1)\C=N/NC(=O)c1ccc(N)cc1
InChI:   InChI=1/C15H14BrN3O2/c1-9-6-12(16)7-11(14(9)20)8-18-19-15(21)10-2-4-13(17)5-3-10/h2-8,20H,17H2,1H3,(H,19,21)/b18-8-

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Potential Energy
Epot(MMFF94)=117.609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.2 g/mol  logS: -4.14794  SlogP: 2.80922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300766  Sterimol/B1: 2.54077  Sterimol/B2: 3.47746  Sterimol/B3: 4.45596
  Sterimol/B4: 6.26161  Sterimol/L: 15.238 
 
 Surface and Volume Properties
  Accessible surface: 519.715  Positive charged surface: 276.357  Negative charged surface: 243.358  Volume: 286.125
  Hydrophobic surface: 341.033  Hydrophilic surface: 178.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.