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PUBCHEM-ZINC02521466

 MMsINC code: MMs02892818
Type: Neutral
Formula: C17H14N2O2
SMILES:   OC(=O)c1cc(nc2c1cc(cc2C)C)-c1ncccc1
InChI:   InChI=1/C17H14N2O2/c1-10-7-11(2)16-12(8-10)13(17(20)21)9-15(19-16)14-5-3-4-6-18-14/h3-9H,1-2H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.7751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.311 g/mol  logS: -3.68305  SlogP: 3.61184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00791747  Sterimol/B1: 2.49825  Sterimol/B2: 2.51329  Sterimol/B3: 5.13749
  Sterimol/B4: 6.58707  Sterimol/L: 15.0858 
 
 Surface and Volume Properties
  Accessible surface: 508.912  Positive charged surface: 307.564  Negative charged surface: 196.037  Volume: 268.5
  Hydrophobic surface: 391.758  Hydrophilic surface: 117.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules


MMs02892819
PUBCHEM-ZINC02521466