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PUBCHEM-ZINC03073223

 MMsINC code: MMs02989498
Type: Neutral
Formula: C18H13BrN2O2
SMILES:   Brc1cc(ccc1)C(=O)N\N=C\c1ccc2c(cccc2)c1O
InChI:   InChI=1/C18H13BrN2O2/c19-15-6-3-5-13(10-15)18(23)21-20-11-14-9-8-12-4-1-2-7-16(12)17(14)22/h1-11,22H,(H,21,23)/b20-11+

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Potential Energy
Epot(MMFF94)=104.575 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: 0.00094362  Sterimol/B1: 2.11179  Sterimol/B2: 2.23589  Sterimol/B3: 3.58796
  Sterimol/B4: 5.7018  Sterimol/L: 18.4608 
 
 Surface and Volume Properties
  Accessible surface: 582.791  Positive charged surface: 267.944  Negative charged surface: 303.776  Volume: 307.5
  Hydrophobic surface: 485.253  Hydrophilic surface: 97.538
 
 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.