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PUBCHEM-ZINC06025168

 MMsINC code: MMs03500172
Type: Tautomer
Formula: C15H18N2
SMILES:   [nH]1c(\C=C\C=C\2/N=C(C=C/2C)C)c(cc1C)C
InChI:   InChI=1/C15H18N2/c1-10-8-12(3)16-14(10)6-5-7-15-11(2)9-13(4)17-15/h5-9,16H,1-4H3/b6-5+,15-7-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.9901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.323 g/mol  logS: -2.61072  SlogP: 3.94944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0125967  Sterimol/B1: 2.02552  Sterimol/B2: 2.51185  Sterimol/B3: 2.51891
  Sterimol/B4: 7.33439  Sterimol/L: 14.3123 
 
 Surface and Volume Properties
  Accessible surface: 511.341  Positive charged surface: 316.531  Negative charged surface: 194.81  Volume: 253.375
  Hydrophobic surface: 473.464  Hydrophilic surface: 37.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03500171
PUBCHEM-ZINC06025168