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CHEMBRIDGE-ZINC00433063

 MMsINC code: MMs00613308
Type: Tautomer
Formula: C18H14N2
SMILES:   n1c2n(C=C(C=C2)C)cc1-c1cc2c(cc1)cccc2
InChI:   InChI=1/C18H14N2/c1-13-6-9-18-19-17(12-20(18)11-13)16-8-7-14-4-2-3-5-15(14)10-16/h2-12H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.2852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.324 g/mol  logS: -4.90573  SlogP: 4.5909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00279569  Sterimol/B1: 2.34117  Sterimol/B2: 2.40653  Sterimol/B3: 3.82305
  Sterimol/B4: 4.93733  Sterimol/L: 17.0889 
 
 Surface and Volume Properties
  Accessible surface: 495.974  Positive charged surface: 264.045  Negative charged surface: 221.708  Volume: 263.625
  Hydrophobic surface: 469.608  Hydrophilic surface: 26.366
 
 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:


MMs00613307
CHEMBRIDGE-ZINC00433063