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ASINEX-ZINC04595462

 MMsINC code: MMs00354482
Type: Neutral
Formula: C16H10BrN3O2
SMILES:   Brc1cc(\C=C(\C#N)/c2[nH]c3c(n2)cccc3)c(O)cc1O
InChI:   InChI=1/C16H10BrN3O2/c17-11-6-9(14(21)7-15(11)22)5-10(8-18)16-19-12-3-1-2-4-13(12)20-16/h1-7,21-22H,(H,19,20)/b10-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.5966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.179 g/mol  logS: -4.63713  SlogP: 3.80078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0147551  Sterimol/B1: 2.73441  Sterimol/B2: 3.50446  Sterimol/B3: 4.51533
  Sterimol/B4: 4.84791  Sterimol/L: 16.641 
 
 Surface and Volume Properties
  Accessible surface: 542.965  Positive charged surface: 258.576  Negative charged surface: 284.39  Volume: 282
  Hydrophobic surface: 368.825  Hydrophilic surface: 174.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.