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PUBCHEM-ZINC04702563

 MMsINC code: MMs03160546
Type: Neutral
Formula: C15H14BrN3O3
SMILES:   Brc1cc(cc(OC)c1OC)\C=N\NC(=O)c1cccnc1
InChI:   InChI=1/C15H14BrN3O3/c1-21-13-7-10(6-12(16)14(13)22-2)8-18-19-15(20)11-4-3-5-17-9-11/h3-9H,1-2H3,(H,19,20)/b18-8+

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Potential Energy
Epot(MMFF94)=109.261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.199 g/mol  logS: -3.47116  SlogP: 2.6252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00956869  Sterimol/B1: 2.07742  Sterimol/B2: 2.72735  Sterimol/B3: 2.90257
  Sterimol/B4: 8.54421  Sterimol/L: 18.1948 
 
 Surface and Volume Properties
  Accessible surface: 580.278  Positive charged surface: 373.974  Negative charged surface: 206.303  Volume: 298.75
  Hydrophobic surface: 473.625  Hydrophilic surface: 106.653
 
 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.