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CHEMBRIDGE-ZINC02197824

 MMsINC code: MMs00704153
Type: Tautomer
Formula: C18H18BrN3
SMILES:   BrC(Cn1c2c(nc1-c1ccc(N(C)C)cc1)cccc2)=C
InChI:   InChI=1/C18H18BrN3/c1-13(19)12-22-17-7-5-4-6-16(17)20-18(22)14-8-10-15(11-9-14)21(2)3/h4-11H,1,12H2,2-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.267 g/mol  logS: -5.96697  SlogP: 5.0532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252771  Sterimol/B1: 3.02259  Sterimol/B2: 3.87229  Sterimol/B3: 4.22183
  Sterimol/B4: 6.16647  Sterimol/L: 15.9063 
 
 Surface and Volume Properties
  Accessible surface: 545.83  Positive charged surface: 327.872  Negative charged surface: 217.959  Volume: 317.25
  Hydrophobic surface: 487.161  Hydrophilic surface: 58.669
 
 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:


MMs00704152
CHEMBRIDGE-ZINC02197824