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PUBCHEM-ZINC06450284

 MMsINC code: MMs03739473
Type: Neutral
Formula: C16H14N4
SMILES:   n1c(C)c(CC)c(-c2ccc(cc2)C#N)c(C#N)c1N
InChI:   InChI=1/C16H14N4/c1-3-13-10(2)20-16(19)14(9-18)15(13)12-6-4-11(8-17)5-7-12/h4-7H,3H2,1-2H3,(H2,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.4731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.316 g/mol  logS: -4.2762  SlogP: 2.94496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127612  Sterimol/B1: 2.18469  Sterimol/B2: 2.4896  Sterimol/B3: 4.76464
  Sterimol/B4: 8.38696  Sterimol/L: 14.2631 
 
 Surface and Volume Properties
  Accessible surface: 490.988  Positive charged surface: 285.116  Negative charged surface: 204.929  Volume: 264.125
  Hydrophobic surface: 254.433  Hydrophilic surface: 236.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.