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PUBCHEM-ZINC04267471

 MMsINC code: MMs03110033
Type: Neutral
Formula: C19H16N4
SMILES:   n1cncc(-c2cc(ccc2)C#N)c1NCc1cc(ccc1)C
InChI:   InChI=1/C19H16N4/c1-14-4-2-6-16(8-14)11-22-19-18(12-21-13-23-19)17-7-3-5-15(9-17)10-20/h2-9,12-13H,11H2,1H3,(H,21,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.0788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.365 g/mol  logS: -5.41459  SlogP: 4.2022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165128  Sterimol/B1: 2.26425  Sterimol/B2: 4.83662  Sterimol/B3: 6.01513
  Sterimol/B4: 7.53735  Sterimol/L: 13.5057 
 
 Surface and Volume Properties
  Accessible surface: 574.331  Positive charged surface: 355.762  Negative charged surface: 214.692  Volume: 303.75
  Hydrophobic surface: 422.613  Hydrophilic surface: 151.718
 
 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.