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VITASM-ZINC04675530

 MMsINC code: MMs03955058
Type: Neutral
Formula: C18H15BrN4O2
SMILES:   Brc1cc2[nH]c(nc2nc1)/C(=C/c1cc(OC)c(OCC)cc1)/C#N
InChI:   InChI=1/C18H15BrN4O2/c1-3-25-15-5-4-11(7-16(15)24-2)6-12(9-20)17-22-14-8-13(19)10-21-18(14)23-17/h4-8,10H,3H2,1-2H3,(H,21,22,23)/b12-6+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.248 g/mol  logS: -5.76792  SlogP: 4.19188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0158931  Sterimol/B1: 2.56066  Sterimol/B2: 2.93382  Sterimol/B3: 3.50144
  Sterimol/B4: 7.39659  Sterimol/L: 20.2692 
 
 Surface and Volume Properties
  Accessible surface: 630.377  Positive charged surface: 367.512  Negative charged surface: 262.865  Volume: 332.5
  Hydrophobic surface: 481.116  Hydrophilic surface: 149.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.