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MAYBRIDGE-ZINC04345013

 MMsINC code: MMs02170072
Type: Neutral
Formula: C16H10BrN3O
SMILES:   Brc1cc(\C=C(\C#N)/c2[nH]c3c(n2)cccc3)c(O)cc1
InChI:   InChI=1/C16H10BrN3O/c17-12-5-6-15(21)10(8-12)7-11(9-18)16-19-13-3-1-2-4-14(13)20-16/h1-8,21H,(H,19,20)/b11-7+

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Potential Energy
Epot(MMFF94)=70.1467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.18 g/mol  logS: -4.99908  SlogP: 4.09518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0157385  Sterimol/B1: 2.79982  Sterimol/B2: 3.41205  Sterimol/B3: 4.64272
  Sterimol/B4: 4.74186  Sterimol/L: 16.0787 
 
 Surface and Volume Properties
  Accessible surface: 532.393  Positive charged surface: 241.152  Negative charged surface: 291.241  Volume: 277.125
  Hydrophobic surface: 400.768  Hydrophilic surface: 131.625
 
 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.