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CHEMDIV-ZINC04597537

 MMsINC code: MMs00938795
Type: Neutral
Formula: C18H18BrN3O
SMILES:   Brc1cc(-c2nc3n(C=CC=C3)c2NC2CCCC2)c(O)cc1
InChI:   InChI=1/C18H18BrN3O/c19-12-8-9-15(23)14(11-12)17-18(20-13-5-1-2-6-13)22-10-4-3-7-16(22)21-17/h3-4,7-11,13,20,23H,1-2,5-6H2

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Potential Energy
Epot(MMFF94)=187.925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.266 g/mol  logS: -4.80298  SlogP: 4.8702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463499  Sterimol/B1: 2.48667  Sterimol/B2: 3.34855  Sterimol/B3: 3.38792
  Sterimol/B4: 10.4801  Sterimol/L: 13.5516 
 
 Surface and Volume Properties
  Accessible surface: 558.107  Positive charged surface: 303.947  Negative charged surface: 254.159  Volume: 314.875
  Hydrophobic surface: 506.764  Hydrophilic surface: 51.343
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.