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PUBCHEM-ZINC05555420

 MMsINC code: MMs03305748
Type: Tautomer
Formula: C22H18N4O2
SMILES:   O=C(\C=C/Nc1ccc(N\C=C/C(=O)c2cccnc2)cc1)c1cccnc1
InChI:   InChI=1/C22H18N4O2/c27-21(17-3-1-11-23-15-17)9-13-25-19-5-7-20(8-6-19)26-14-10-22(28)18-4-2-12-24-16-18/h1-16,25-26H/b13-9-,14-10-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.17 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.412 g/mol  logS: -3.20516  SlogP: 4.0936  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00175562  Sterimol/B1: 2.20707  Sterimol/B2: 2.42831  Sterimol/B3: 2.61321
  Sterimol/B4: 4.81861  Sterimol/L: 24.5431 
 
 Surface and Volume Properties
  Accessible surface: 662.366  Positive charged surface: 390.946  Negative charged surface: 271.42  Volume: 354.375
  Hydrophobic surface: 564.621  Hydrophilic surface: 97.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs03305747
PUBCHEM-ZINC05555420