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PUBCHEM-ZINC02521468

 MMsINC code: MMs02892820
Type: Neutral
Formula: C17H14N2O2
SMILES:   OC(=O)c1cc(nc2c1ccc(C)c2C)-c1ncccc1
InChI:   InChI=1/C17H14N2O2/c1-10-6-7-12-13(17(20)21)9-15(19-16(12)11(10)2)14-5-3-4-8-18-14/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)=83.6479 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: 0.00859597  Sterimol/B1: 2.12165  Sterimol/B2: 2.50914  Sterimol/B3: 2.9443
  Sterimol/B4: 8.43673  Sterimol/L: 14.5759 
 
 Surface and Volume Properties
  Accessible surface: 493.221  Positive charged surface: 295.485  Negative charged surface: 192.892  Volume: 265
  Hydrophobic surface: 376.165  Hydrophilic surface: 117.056
 
 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


MMs02892821
PUBCHEM-ZINC02521468