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CHEMBRIDGE-ZINC04810928

 MMsINC code: MMs00789459
Type: Neutral
Formula: C12H14BrN3O2
SMILES:   Brc1cc2N(C)C(=O)N(c2cc1NC(=O)CC)C
InChI:   InChI=1/C12H14BrN3O2/c1-4-11(17)14-8-6-10-9(5-7(8)13)15(2)12(18)16(10)3/h5-6H,4H2,1-3H3,(H,14,17)

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Potential Energy
Epot(MMFF94)=50.4 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.167 g/mol  logS: -2.89618  SlogP: 2.8036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238735  Sterimol/B1: 2.55173  Sterimol/B2: 3.07068  Sterimol/B3: 4.21462
  Sterimol/B4: 6.87959  Sterimol/L: 14.4909 
 
 Surface and Volume Properties
  Accessible surface: 493.475  Positive charged surface: 314.919  Negative charged surface: 178.556  Volume: 251.375
  Hydrophobic surface: 398.619  Hydrophilic surface: 94.856
 
 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.