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CHEMSTAR-ZINC04544660

 MMsINC code: MMs01116273
Type: Neutral
Formula: C18H13BrN2O2
SMILES:   Brc1cc(C(=O)N\N=C/c2c3c(ccc2)cccc3)c(O)cc1
InChI:   InChI=1/C18H13BrN2O2/c19-14-8-9-17(22)16(10-14)18(23)21-20-11-13-6-3-5-12-4-1-2-7-15(12)13/h1-11,22H,(H,21,23)/b20-11-

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Potential Energy
Epot(MMFF94)=128.84 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.218 g/mol  logS: -6.14447  SlogP: 4.0718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389932  Sterimol/B1: 3.02586  Sterimol/B2: 3.88635  Sterimol/B3: 4.92115
  Sterimol/B4: 5.1936  Sterimol/L: 16.1501 
 
 Surface and Volume Properties
  Accessible surface: 549.36  Positive charged surface: 250.785  Negative charged surface: 287.67  Volume: 304.75
  Hydrophobic surface: 428.315  Hydrophilic surface: 121.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.