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PUBCHEM-ZINC05140355

 MMsINC code: MMs03212097
Type: Neutral
Formula: C18H16N2O3
SMILES:   OC(=O)c1cccnc1C(=O)c1c2c(n(CC)c1C)cccc2
InChI:   InChI=1/C18H16N2O3/c1-3-20-11(2)15(12-7-4-5-9-14(12)20)17(21)16-13(18(22)23)8-6-10-19-16/h4-10H,3H2,1-2H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.5773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.337 g/mol  logS: -3.14638  SlogP: 3.56022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172792  Sterimol/B1: 4.05685  Sterimol/B2: 4.27429  Sterimol/B3: 5.20093
  Sterimol/B4: 6.30165  Sterimol/L: 14.1629 
 
 Surface and Volume Properties
  Accessible surface: 519.559  Positive charged surface: 313.067  Negative charged surface: 203.25  Volume: 293.75
  Hydrophobic surface: 377.534  Hydrophilic surface: 142.025
 
 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


MMs03212098
PUBCHEM-ZINC05140355