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CHEMDIV-ZINC06752636

 MMsINC code: MMs01015836
Type: Tautomer
Formula: C17H17BrN2
SMILES:   Brc1ccc(cc1)-c1nc2c(n1CCCC)cccc2
InChI:   InChI=1/C17H17BrN2/c1-2-3-12-20-16-7-5-4-6-15(16)19-17(20)13-8-10-14(18)11-9-13/h4-11H,2-3,12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.9218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.241 g/mol  logS: -6.51884  SlogP: 5.5323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0583618  Sterimol/B1: 2.25186  Sterimol/B2: 2.37177  Sterimol/B3: 3.98109
  Sterimol/B4: 9.86042  Sterimol/L: 15.2091 
 
 Surface and Volume Properties
  Accessible surface: 537.729  Positive charged surface: 274.034  Negative charged surface: 263.695  Volume: 293.75
  Hydrophobic surface: 495.257  Hydrophilic surface: 42.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01015835
CHEMDIV-ZINC06752636