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ASINEX-ZINC00129962

 MMsINC code: MMs00080059
Type: Neutral
Formula: C11H9BrN2O2
SMILES:   Brc1cc(\C=N\c2noc(c2)C)c(O)cc1
InChI:   InChI=1/C11H9BrN2O2/c1-7-4-11(14-16-7)13-6-8-5-9(12)2-3-10(8)15/h2-6,15H,1H3/b13-6+

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Potential Energy
Epot(MMFF94)=56.0026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.109 g/mol  logS: -3.30906  SlogP: 3.20172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00658272  Sterimol/B1: 2.2424  Sterimol/B2: 2.51408  Sterimol/B3: 3.84725
  Sterimol/B4: 4.44897  Sterimol/L: 15.2487 
 
 Surface and Volume Properties
  Accessible surface: 463.517  Positive charged surface: 212.212  Negative charged surface: 251.305  Volume: 217.625
  Hydrophobic surface: 373.934  Hydrophilic surface: 89.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.