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CHEMBRIDGE-ZINC02390826

 MMsINC code: MMs00708695
Type: Neutral
Formula: C18H14N2O3
SMILES:   OC(=O)c1c2c(nc(C)c1C(=O)Nc1ccccc1)cccc2
InChI:   InChI=1/C18H14N2O3/c1-11-15(17(21)20-12-7-3-2-4-8-12)16(18(22)23)13-9-5-6-10-14(13)19-11/h2-10H,1H3,(H,20,21)(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.1245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.321 g/mol  logS: -4.2262  SlogP: 3.49372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570822  Sterimol/B1: 2.30784  Sterimol/B2: 2.86154  Sterimol/B3: 4.08189
  Sterimol/B4: 7.73672  Sterimol/L: 16.3939 
 
 Surface and Volume Properties
  Accessible surface: 529.921  Positive charged surface: 283.508  Negative charged surface: 241.102  Volume: 284.875
  Hydrophobic surface: 409.046  Hydrophilic surface: 120.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00708696
CHEMBRIDGE-ZINC02390826