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NANOSIN-ZINC03897517

 MMsINC code: MMs02203378
Type: Tautomer
Formula: C23H17N3O
SMILES:   Oc1ccc2c(cccc2)c1\C=N\c1ccc(N=Nc2ccccc2)cc1
InChI:   InChI=1/C23H17N3O/c27-23-15-10-17-6-4-5-9-21(17)22(23)16-24-18-11-13-20(14-12-18)26-25-19-7-2-1-3-8-19/h1-16,27H/b24-16+,26-25+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.409 g/mol  logS: -6.71835  SlogP: 6.7114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.014431  Sterimol/B1: 2.70753  Sterimol/B2: 2.88742  Sterimol/B3: 4.54166
  Sterimol/B4: 5.44613  Sterimol/L: 20.6364 
 
 Surface and Volume Properties
  Accessible surface: 641.855  Positive charged surface: 341.053  Negative charged surface: 291.441  Volume: 346.375
  Hydrophobic surface: 593.755  Hydrophilic surface: 48.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs02203377
NANOSIN-ZINC03897517