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CHEMDIV-ZINC00627839

 MMsINC code: MMs00855925
Type: Neutral
Formula: C18H16BrN3O
SMILES:   Brc1cc(C2n3nc(cc3-c3cc(ccc3N2)C)C)c(O)cc1
InChI:   InChI=1/C18H16BrN3O/c1-10-3-5-15-13(7-10)16-8-11(2)21-22(16)18(20-15)14-9-12(19)4-6-17(14)23/h3-9,18,20,23H,1-2H3/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=102.671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.25 g/mol  logS: -5.21979  SlogP: 4.70294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184076  Sterimol/B1: 3.46951  Sterimol/B2: 4.95724  Sterimol/B3: 6.26896
  Sterimol/B4: 6.60159  Sterimol/L: 13.2182 
 
 Surface and Volume Properties
  Accessible surface: 563.037  Positive charged surface: 302.5  Negative charged surface: 260.537  Volume: 311.75
  Hydrophobic surface: 483.731  Hydrophilic surface: 79.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.