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CHEMBRIDGE-ZINC00434160

 MMsINC code: MMs00613843
Type: Neutral
Formula: C16H20BrN3
SMILES:   Brc1ccc(cc1)-c1nn(CC2CCCCC2)c(N)c1
InChI:   InChI=1/C16H20BrN3/c17-14-8-6-13(7-9-14)15-10-16(18)20(19-15)11-12-4-2-1-3-5-12/h6-10,12H,1-5,11,18H2

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Potential Energy
Epot(MMFF94)=51.7521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.261 g/mol  logS: -5.40701  SlogP: 4.7415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658036  Sterimol/B1: 2.92349  Sterimol/B2: 3.09279  Sterimol/B3: 4.21593
  Sterimol/B4: 6.63727  Sterimol/L: 16.8015 
 
 Surface and Volume Properties
  Accessible surface: 550.203  Positive charged surface: 322.107  Negative charged surface: 228.096  Volume: 297.5
  Hydrophobic surface: 486.511  Hydrophilic surface: 63.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.