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ASINEX-ZINC04284801

 MMsINC code: MMs00322624
Type: Tautomer
Formula: C21H15N3
SMILES:   [nH]1c2cc(ccc2nc1/C(=C\c1c2c(ccc1)cccc2)/C#N)C
InChI:   InChI=1/C21H15N3/c1-14-9-10-19-20(11-14)24-21(23-19)17(13-22)12-16-7-4-6-15-5-2-3-8-18(15)16/h2-12H,1H3,(H,23,24)/b17-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.0086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.372 g/mol  logS: -6.62244  SlogP: 5.0887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0152735  Sterimol/B1: 2.84468  Sterimol/B2: 2.98531  Sterimol/B3: 5.0758
  Sterimol/B4: 5.18541  Sterimol/L: 17.7419 
 
 Surface and Volume Properties
  Accessible surface: 573.959  Positive charged surface: 303.604  Negative charged surface: 258.884  Volume: 307.875
  Hydrophobic surface: 482.063  Hydrophilic surface: 91.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00322623
ASINEX-ZINC04284801