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PUBCHEM-ZINC00265089

 MMsINC code: MMs02647962
Type: Neutral
Formula: C15H11BrN2O
SMILES:   Brc1ccc(cc1)-c1[nH]nc(c1)-c1ccccc1O
InChI:   InChI=1/C15H11BrN2O/c16-11-7-5-10(6-8-11)13-9-14(18-17-13)12-3-1-2-4-15(12)19/h1-9,19H,(H,17,18)

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Potential Energy
Epot(MMFF94)=67.0448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.17 g/mol  logS: -5.33972  SlogP: 4.2118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00156398  Sterimol/B1: 2.17642  Sterimol/B2: 2.22173  Sterimol/B3: 2.54547
  Sterimol/B4: 5.84451  Sterimol/L: 16.8119 
 
 Surface and Volume Properties
  Accessible surface: 499.514  Positive charged surface: 220.617  Negative charged surface: 278.897  Volume: 259.75
  Hydrophobic surface: 402.085  Hydrophilic surface: 97.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.