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CHEMDIV-ZINC00452254

 MMsINC code: MMs00853675
Type: Tautomer
Formula: C17H15BrN2
SMILES:   Brc1cc(ccc1)-c1nc2c(n1CC(C)=C)cccc2
InChI:   InChI=1/C17H15BrN2/c1-12(2)11-20-16-9-4-3-8-15(16)19-17(20)13-6-5-7-14(18)10-13/h3-10H,1,11H2,2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.7552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.225 g/mol  logS: -5.98782  SlogP: 5.3083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122006  Sterimol/B1: 2.47828  Sterimol/B2: 2.55432  Sterimol/B3: 5.51368
  Sterimol/B4: 7.87301  Sterimol/L: 13.7358 
 
 Surface and Volume Properties
  Accessible surface: 519.47  Positive charged surface: 243.745  Negative charged surface: 275.725  Volume: 291.625
  Hydrophobic surface: 459.13  Hydrophilic surface: 60.34
 
 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:


MMs00853674
CHEMDIV-ZINC00452254