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MAYBRIDGE-ZINC00097674

 MMsINC code: MMs02131207
Type: Tautomer
Formula: C18H14N2
SMILES:   [nH]1c2c(nc1-c1c3c(ccc1)cccc3)cc(cc2)C
InChI:   InChI=1/C18H14N2/c1-12-9-10-16-17(11-12)20-18(19-16)15-8-4-6-13-5-2-3-7-14(13)15/h2-11H,1H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.4218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.324 g/mol  logS: -6.84204  SlogP: 4.69152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00406526  Sterimol/B1: 2.30165  Sterimol/B2: 2.52078  Sterimol/B3: 3.71833
  Sterimol/B4: 6.15973  Sterimol/L: 14.9561 
 
 Surface and Volume Properties
  Accessible surface: 487.813  Positive charged surface: 270.512  Negative charged surface: 207.282  Volume: 261.625
  Hydrophobic surface: 460.782  Hydrophilic surface: 27.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02131206
MAYBRIDGE-ZINC00097674