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IBS-ZINC02603034

 MMsINC code: MMs01869755
Type: Neutral
Formula: C17H16BrN3O
SMILES:   Brc1cc(CNc2nc3c(n2CC=C)cccc3)c(O)cc1
InChI:   InChI=1/C17H16BrN3O/c1-2-9-21-15-6-4-3-5-14(15)20-17(21)19-11-12-10-13(18)7-8-16(12)22/h2-8,10,22H,1,9,11H2,(H,19,20)

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Potential Energy
Epot(MMFF94)=44.9822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.239 g/mol  logS: -5.08936  SlogP: 4.8353  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0907074  Sterimol/B1: 2.18659  Sterimol/B2: 3.90586  Sterimol/B3: 5.11344
  Sterimol/B4: 8.22483  Sterimol/L: 15.9364 
 
 Surface and Volume Properties
  Accessible surface: 576.505  Positive charged surface: 298.289  Negative charged surface: 278.217  Volume: 309.625
  Hydrophobic surface: 451.603  Hydrophilic surface: 124.902
 
 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.