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ASINEX-ZINC00068951

 MMsINC code: MMs00068654
Type: Tautomer
Formula: C19H15N3
SMILES:   n1c(cc(-c2ccc(cc2)C)c(C#N)c1N)-c1ccccc1
InChI:   InChI=1/C19H15N3/c1-13-7-9-14(10-8-13)16-11-18(15-5-3-2-4-6-15)22-19(21)17(16)12-20/h2-11H,1H3,(H2,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.8407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.35 g/mol  logS: -5.80529  SlogP: 4.1779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0290136  Sterimol/B1: 2.98748  Sterimol/B2: 3.1046  Sterimol/B3: 3.59129
  Sterimol/B4: 7.45955  Sterimol/L: 15.8716 
 
 Surface and Volume Properties
  Accessible surface: 541.746  Positive charged surface: 294.711  Negative charged surface: 237.266  Volume: 290.125
  Hydrophobic surface: 405.087  Hydrophilic surface: 136.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs00068653
ASINEX-ZINC00068951