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PUBCHEM-ZINC05739510

 MMsINC code: MMs03367702
Type: Neutral
Formula: C15H9N5
SMILES:   n1c(-c2ccc(cc2)C)c(C#N)c(C#N)c(C#N)c1N
InChI:   InChI=1/C15H9N5/c1-9-2-4-10(5-3-9)14-12(7-17)11(6-16)13(8-18)15(19)20-14/h2-5H,1H3,(H2,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.6754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.272 g/mol  logS: -4.08077  SlogP: 2.25427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234222  Sterimol/B1: 2.62334  Sterimol/B2: 2.64008  Sterimol/B3: 4.39039
  Sterimol/B4: 5.46303  Sterimol/L: 14.9892 
 
 Surface and Volume Properties
  Accessible surface: 483.892  Positive charged surface: 245.939  Negative charged surface: 234.325  Volume: 248.25
  Hydrophobic surface: 220.962  Hydrophilic surface: 262.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.