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ASINEX-ZINC00904231

 MMsINC code: MMs00213974
Type: Neutral
Formula: C19H20BrN3O
SMILES:   BrC=1C=Cc2n(C=1)c(NC1CCCCC1)c(n2)-c1ccc(O)cc1
InChI:   InChI=1/C19H20BrN3O/c20-14-8-11-17-22-18(13-6-9-16(24)10-7-13)19(23(17)12-14)21-15-4-2-1-3-5-15/h6-12,15,21,24H,1-5H2

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Potential Energy
Epot(MMFF94)=164.92 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.293 g/mol  logS: -5.38689  SlogP: 5.3293  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655884  Sterimol/B1: 2.72771  Sterimol/B2: 3.74488  Sterimol/B3: 5.74435
  Sterimol/B4: 5.83606  Sterimol/L: 14.8277 
 
 Surface and Volume Properties
  Accessible surface: 575.974  Positive charged surface: 323.408  Negative charged surface: 252.566  Volume: 331.75
  Hydrophobic surface: 501.97  Hydrophilic surface: 74.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.