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PUBCHEM-ZINC06243683

 MMsINC code: MMs03633993
Type: Neutral
Formula: C19H16N4
SMILES:   n1c(cc(-c2cccnc2)c(C#N)c1N)-c1ccc(cc1)CC
InChI:   InChI=1/C19H16N4/c1-2-13-5-7-14(8-6-13)18-10-16(15-4-3-9-22-12-15)17(11-20)19(21)23-18/h3-10,12H,2H2,1H3,(H2,21,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.365 g/mol  logS: -5.06237  SlogP: 3.82685  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339079  Sterimol/B1: 2.06819  Sterimol/B2: 4.04631  Sterimol/B3: 4.28871
  Sterimol/B4: 6.72616  Sterimol/L: 16.3028 
 
 Surface and Volume Properties
  Accessible surface: 563.918  Positive charged surface: 347.499  Negative charged surface: 205.297  Volume: 303.375
  Hydrophobic surface: 387.438  Hydrophilic surface: 176.48
 
 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.