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PUBCHEM-ZINC06244007

 MMsINC code: MMs03634094
Type: Neutral
Formula: C18H13BrN2O3
SMILES:   Brc1cc(O)c(cc1)C(=O)N\N=C\c1c2c(ccc1O)cccc2
InChI:   InChI=1/C18H13BrN2O3/c19-12-6-7-14(17(23)9-12)18(24)21-20-10-15-13-4-2-1-3-11(13)5-8-16(15)22/h1-10,22-23H,(H,21,24)/b20-10+

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Potential Energy
Epot(MMFF94)=118.213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.217 g/mol  logS: -5.78252  SlogP: 3.7774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00170946  Sterimol/B1: 2.11453  Sterimol/B2: 2.27491  Sterimol/B3: 3.19404
  Sterimol/B4: 6.84482  Sterimol/L: 18.5817 
 
 Surface and Volume Properties
  Accessible surface: 586.777  Positive charged surface: 276.915  Negative charged surface: 298.792  Volume: 315.625
  Hydrophobic surface: 450.462  Hydrophilic surface: 136.315
 
 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.