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MAYBRIDGE-ZINC00165102

 MMsINC code: MMs02144909
Type: Neutral
Formula: C12H12BrN3O
SMILES:   Brc1c(nn(C)c1NC(=O)c1ccccc1)C
InChI:   InChI=1/C12H12BrN3O/c1-8-10(13)11(16(2)15-8)14-12(17)9-6-4-3-5-7-9/h3-7H,1-2H3,(H,14,17)

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Potential Energy
Epot(MMFF94)=71.9836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.152 g/mol  logS: -3.39996  SlogP: 3.10252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525233  Sterimol/B1: 2.41261  Sterimol/B2: 3.44749  Sterimol/B3: 4.03904
  Sterimol/B4: 5.38823  Sterimol/L: 14.5598 
 
 Surface and Volume Properties
  Accessible surface: 466.787  Positive charged surface: 247.518  Negative charged surface: 219.268  Volume: 241.125
  Hydrophobic surface: 424.082  Hydrophilic surface: 42.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.