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MAYBRIDGE-ZINC04552218

 MMsINC code: MMs02175038
Type: Tautomer
Formula: C14H14N2O
SMILES:   Oc1ccccc1/C(=N\Cc1cccnc1)/C
InChI:   InChI=1/C14H14N2O/c1-11(13-6-2-3-7-14(13)17)16-10-12-5-4-8-15-9-12/h2-9,17H,10H2,1H3/b16-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.0127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.279 g/mol  logS: -1.93973  SlogP: 3.0628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0993828  Sterimol/B1: 2.00247  Sterimol/B2: 3.48546  Sterimol/B3: 3.85115
  Sterimol/B4: 6.8335  Sterimol/L: 13.4228 
 
 Surface and Volume Properties
  Accessible surface: 452.283  Positive charged surface: 295.771  Negative charged surface: 156.512  Volume: 231.375
  Hydrophobic surface: 386.451  Hydrophilic surface: 65.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02175037
MAYBRIDGE-ZINC04552218