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PUBCHEM-ZINC02908347

 MMsINC code: MMs02957712
Type: Neutral
Formula: C19H20BrN3O2
SMILES:   Brc1cc(CNC(=O)C(n2nc(c3c2cccc3)C)C)c(OC)cc1
InChI:   InChI=1/C19H20BrN3O2/c1-12-16-6-4-5-7-17(16)23(22-12)13(2)19(24)21-11-14-10-15(20)8-9-18(14)25-3/h4-10,13H,11H2,1-3H3,(H,21,24)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=70.8067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.292 g/mol  logS: -5.28345  SlogP: 4.35512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0691714  Sterimol/B1: 2.45173  Sterimol/B2: 2.56831  Sterimol/B3: 5.39051
  Sterimol/B4: 8.59705  Sterimol/L: 17.0371 
 
 Surface and Volume Properties
  Accessible surface: 648.948  Positive charged surface: 365.782  Negative charged surface: 277.764  Volume: 351.25
  Hydrophobic surface: 583  Hydrophilic surface: 65.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.