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CHEMBRIDGE-ZINC00433059

 MMsINC code: MMs00613300
Type: Tautomer
Formula: C18H14N2
SMILES:   n1c2n(cc1-c1cc3c(cc1)cccc3)C=CC(=C2)C
InChI:   InChI=1/C18H14N2/c1-13-8-9-20-12-17(19-18(20)10-13)16-7-6-14-4-2-3-5-15(14)11-16/h2-12H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.3558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.324 g/mol  logS: -5.21918  SlogP: 4.5909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00284834  Sterimol/B1: 2.34279  Sterimol/B2: 2.40506  Sterimol/B3: 2.96089
  Sterimol/B4: 5.54843  Sterimol/L: 16.9759 
 
 Surface and Volume Properties
  Accessible surface: 498.136  Positive charged surface: 264.928  Negative charged surface: 223.488  Volume: 264.75
  Hydrophobic surface: 470.007  Hydrophilic surface: 28.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00613299
CHEMBRIDGE-ZINC00433059