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VITASM-ZINC03024115

 MMsINC code: MMs03951745
Type: Neutral
Formula: C15H14BrN3O2
SMILES:   Brc1cc(C)c(O)c(c1)\C=N\NC(=O)c1ccc(nc1)C
InChI:   InChI=1/C15H14BrN3O2/c1-9-5-13(16)6-12(14(9)20)8-18-19-15(21)11-4-3-10(2)17-7-11/h3-8,20H,1-2H3,(H,19,21)/b18-8+

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Potential Energy
Epot(MMFF94)=91.1635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.2 g/mol  logS: -3.48231  SlogP: 2.93044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00511576  Sterimol/B1: 2.18015  Sterimol/B2: 2.59737  Sterimol/B3: 4.69875
  Sterimol/B4: 4.83644  Sterimol/L: 17.7985 
 
 Surface and Volume Properties
  Accessible surface: 566.272  Positive charged surface: 310.464  Negative charged surface: 255.809  Volume: 287.5
  Hydrophobic surface: 455.363  Hydrophilic surface: 110.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.