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CHEMBRIDGE-ZINC00469396

 MMsINC code: MMs00626200
Type: Tautomer
Formula: C15H14N2
SMILES:   [nH]1c2c(nc1-c1ccc(cc1)C)cc(cc2)C
InChI:   InChI=1/C15H14N2/c1-10-3-6-12(7-4-10)15-16-13-8-5-11(2)9-14(13)17-15/h3-9H,1-2H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.291 g/mol  logS: -5.43808  SlogP: 3.84674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00624365  Sterimol/B1: 2.10288  Sterimol/B2: 2.51221  Sterimol/B3: 3.49006
  Sterimol/B4: 4.58219  Sterimol/L: 15.7611 
 
 Surface and Volume Properties
  Accessible surface: 468.135  Positive charged surface: 270.581  Negative charged surface: 197.554  Volume: 231
  Hydrophobic surface: 432.486  Hydrophilic surface: 35.649
 
 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:


MMs00626199
CHEMBRIDGE-ZINC00469396