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ENAMINE-ZINC06786914

 MMsINC code: MMs01696892
Type: Neutral
Formula: C15H18BrN3O3
SMILES:   Brc1cc(cnc1)C(=O)N1CCN(CC1)C(=O)C1OCCC1
InChI:   InChI=1/C15H18BrN3O3/c16-12-8-11(9-17-10-12)14(20)18-3-5-19(6-4-18)15(21)13-2-1-7-22-13/h8-10,13H,1-7H2/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=104.405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.231 g/mol  logS: -2.16771  SlogP: 1.3075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0876155  Sterimol/B1: 3.2125  Sterimol/B2: 4.36502  Sterimol/B3: 4.73696
  Sterimol/B4: 5.8421  Sterimol/L: 14.793 
 
 Surface and Volume Properties
  Accessible surface: 551.333  Positive charged surface: 356.519  Negative charged surface: 194.814  Volume: 298.875
  Hydrophobic surface: 453.61  Hydrophilic surface: 97.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.