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PUBCHEM-ZINC05980178

 MMsINC code: MMs03475493
Type: Neutral
Formula: C16H16BrN3O3
SMILES:   Brc1cc(cc(OC)c1OCC)\C=N\NC(=O)c1cccnc1
InChI:   InChI=1/C16H16BrN3O3/c1-3-23-15-13(17)7-11(8-14(15)22-2)9-19-20-16(21)12-5-4-6-18-10-12/h4-10H,3H2,1-2H3,(H,20,21)/b19-9+

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Potential Energy
Epot(MMFF94)=106.816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.226 g/mol  logS: -3.79837  SlogP: 3.0153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00964077  Sterimol/B1: 2.46769  Sterimol/B2: 3.20794  Sterimol/B3: 3.88024
  Sterimol/B4: 6.84212  Sterimol/L: 19.2943 
 
 Surface and Volume Properties
  Accessible surface: 608.614  Positive charged surface: 387.29  Negative charged surface: 221.323  Volume: 317.25
  Hydrophobic surface: 481.444  Hydrophilic surface: 127.17
 
 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.