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PUBCHEM-ZINC03756502

 MMsINC code: MMs03071190
Type: Neutral
Formula: C17H14N2O2
SMILES:   OC(=O)c1c2c(nc(c1)-c1cccnc1)c(ccc2C)C
InChI:   InChI=1/C17H14N2O2/c1-10-5-6-11(2)16-15(10)13(17(20)21)8-14(19-16)12-4-3-7-18-9-12/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)=107.908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.311 g/mol  logS: -3.71425  SlogP: 3.61184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0177711  Sterimol/B1: 2.76013  Sterimol/B2: 2.78522  Sterimol/B3: 4.47479
  Sterimol/B4: 6.97507  Sterimol/L: 14.2611 
 
 Surface and Volume Properties
  Accessible surface: 487.432  Positive charged surface: 289.637  Negative charged surface: 186.945  Volume: 265.375
  Hydrophobic surface: 375.319  Hydrophilic surface: 112.113
 
 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


MMs03071191
PUBCHEM-ZINC03756502