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PUBCHEM-ZINC00480264

 MMsINC code: MMs02689484
Type: Tautomer
Formula: C17H16N2O2
SMILES:   O=C/1N(c2c(cccc2)\C\1=C(\O)/Nc1ccc(cc1)C)C
InChI:   InChI=1/C17H16N2O2/c1-11-7-9-12(10-8-11)18-16(20)15-13-5-3-4-6-14(13)19(2)17(15)21/h3-10,18,20H,1-2H3/b16-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.1044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.327 g/mol  logS: -3.91355  SlogP: 3.31012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221026  Sterimol/B1: 2.70353  Sterimol/B2: 2.91229  Sterimol/B3: 4.75406
  Sterimol/B4: 5.26855  Sterimol/L: 15.8849 
 
 Surface and Volume Properties
  Accessible surface: 524.397  Positive charged surface: 332.537  Negative charged surface: 191.86  Volume: 274.375
  Hydrophobic surface: 457.737  Hydrophilic surface: 66.66
 
 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:


MMs02689481
PUBCHEM-ZINC00480264