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CHEMSTAR-ZINC04544253

 MMsINC code: MMs01116022
Type: Neutral
Formula: C17H16BrN3O3
SMILES:   Brc1cc(ccc1O)\C=N/NC(=O)CNC(=O)c1ccccc1C
InChI:   InChI=1/C17H16BrN3O3/c1-11-4-2-3-5-13(11)17(24)19-10-16(23)21-20-9-12-6-7-15(22)14(18)8-12/h2-9,22H,10H2,1H3,(H,19,24)(H,21,23)/b20-9-

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Potential Energy
Epot(MMFF94)=136.1 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.237 g/mol  logS: -4.91308  SlogP: 2.34322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189305  Sterimol/B1: 2.1999  Sterimol/B2: 2.37102  Sterimol/B3: 3.48109
  Sterimol/B4: 6.96003  Sterimol/L: 19.6812 
 
 Surface and Volume Properties
  Accessible surface: 610.577  Positive charged surface: 314.843  Negative charged surface: 295.734  Volume: 321.125
  Hydrophobic surface: 447.275  Hydrophilic surface: 163.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.