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ASINEX-ZINC00291937

 MMsINC code: MMs00110938
Type: Neutral
Formula: C15H19BrN2O
SMILES:   Brc1ccc(nc1)NC(=O)C1C(C)(C)C1C=C(C)C
InChI:   InChI=1/C15H19BrN2O/c1-9(2)7-11-13(15(11,3)4)14(19)18-12-6-5-10(16)8-17-12/h5-8,11,13H,1-4H3,(H,17,18,19)/t11-,13-/m0/s1

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Potential Energy
Epot(MMFF94)=65.3008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.234 g/mol  logS: -4.40842  SlogP: 4.021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127199  Sterimol/B1: 3.02109  Sterimol/B2: 3.41142  Sterimol/B3: 3.98242
  Sterimol/B4: 6.93987  Sterimol/L: 14.9214 
 
 Surface and Volume Properties
  Accessible surface: 540.828  Positive charged surface: 306.72  Negative charged surface: 234.108  Volume: 288.125
  Hydrophobic surface: 494.966  Hydrophilic surface: 45.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.