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PUBCHEM-ZINC05826724

 MMsINC code: MMs03403339
Type: Neutral
Formula: C16H16BrN3O3
SMILES:   Brc1cc(OC)c(OC)cc1/C(=N/NC(=O)c1ccncc1)/C
InChI:   InChI=1/C16H16BrN3O3/c1-10(19-20-16(21)11-4-6-18-7-5-11)12-8-14(22-2)15(23-3)9-13(12)17/h4-9H,1-3H3,(H,20,21)/b19-10-

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Potential Energy
Epot(MMFF94)=118.881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.226 g/mol  logS: -3.77732  SlogP: 3.0153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191559  Sterimol/B1: 2.15929  Sterimol/B2: 4.52234  Sterimol/B3: 4.82319
  Sterimol/B4: 8.67213  Sterimol/L: 14.6955 
 
 Surface and Volume Properties
  Accessible surface: 573.04  Positive charged surface: 367.138  Negative charged surface: 205.903  Volume: 312.25
  Hydrophobic surface: 483.787  Hydrophilic surface: 89.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.