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CHEMBRIDGE-ZINC00244899

 MMsINC code: MMs00597958
Type: Neutral
Formula: C14H11BrN2O3
SMILES:   Brc1cc(C(=O)N\N=C\c2ccc(O)cc2)c(O)cc1
InChI:   InChI=1/C14H11BrN2O3/c15-10-3-6-13(19)12(7-10)14(20)17-16-8-9-1-4-11(18)5-2-9/h1-8,18-19H,(H,17,20)/b16-8+

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Potential Energy
Epot(MMFF94)=84.8851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.157 g/mol  logS: -3.90464  SlogP: 2.6242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00218226  Sterimol/B1: 2.22291  Sterimol/B2: 2.30322  Sterimol/B3: 4.05633
  Sterimol/B4: 5.72187  Sterimol/L: 17.0318 
 
 Surface and Volume Properties
  Accessible surface: 530.815  Positive charged surface: 256.529  Negative charged surface: 274.285  Volume: 267.25
  Hydrophobic surface: 368.299  Hydrophilic surface: 162.516
 
 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.