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ASINEX-ZINC00135236

 MMsINC code: MMs00080952
Type: Tautomer
Formula: C20H16N4
SMILES:   n12c(nc3c1cccc3)C(C#N)=C(C=C2Nc1cc(ccc1)C)C
InChI:   InChI=1/C20H16N4/c1-13-6-5-7-15(10-13)22-19-11-14(2)16(12-21)20-23-17-8-3-4-9-18(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)=105.81 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: 0.106801  Sterimol/B1: 2.96907  Sterimol/B2: 3.29881  Sterimol/B3: 4.78662
  Sterimol/B4: 8.18195  Sterimol/L: 14.9993 
 
 Surface and Volume Properties
  Accessible surface: 548.379  Positive charged surface: 310.417  Negative charged surface: 237.962  Volume: 310.25
  Hydrophobic surface: 440.884  Hydrophilic surface: 107.495
 
 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:


MMs00080951
ASINEX-ZINC00135236