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ASINEX-ZINC00044923

 MMsINC code: MMs00063788
Type: Tautomer
Formula: C20H16N4
SMILES:   n12c(nc3c1cccc3)C(C#N)=C(C=C2Nc1ccc(cc1)C)C
InChI:   InChI=1/C20H16N4/c1-13-7-9-15(10-8-13)22-19-11-14(2)16(12-21)20-23-17-5-3-4-6-18(17)24(19)20/h3-11,22H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.376 g/mol  logS: -5.56804  SlogP: 4.5659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138433  Sterimol/B1: 2.45523  Sterimol/B2: 3.29846  Sterimol/B3: 5.3563
  Sterimol/B4: 7.82528  Sterimol/L: 14.7684 
 
 Surface and Volume Properties
  Accessible surface: 547.945  Positive charged surface: 311.968  Negative charged surface: 235.977  Volume: 309.125
  Hydrophobic surface: 441.226  Hydrophilic surface: 106.719
 
 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:


MMs00063787
ASINEX-ZINC00044923