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CHEMBRIDGE-ZINC00210109

 MMsINC code: MMs00595958
Type: Neutral
Formula: C17H14N2O3
SMILES:   OC(=O)c1ccccc1Nc1c2c(n(c1)C(=O)C)cccc2
InChI:   InChI=1/C17H14N2O3/c1-11(20)19-10-15(12-6-3-5-9-16(12)19)18-14-8-4-2-7-13(14)17(21)22/h2-10,18H,1H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.5024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.31 g/mol  logS: -3.55318  SlogP: 3.7432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0672373  Sterimol/B1: 2.16261  Sterimol/B2: 2.38023  Sterimol/B3: 4.04521
  Sterimol/B4: 8.64758  Sterimol/L: 13.6887 
 
 Surface and Volume Properties
  Accessible surface: 510.454  Positive charged surface: 278.023  Negative charged surface: 227.513  Volume: 274.125
  Hydrophobic surface: 373.147  Hydrophilic surface: 137.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00595959
CHEMBRIDGE-ZINC00210109