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PUBCHEM-ZINC03756929

 MMsINC code: MMs03071538
Type: Neutral
Formula: C17H14N2O2
SMILES:   OC(=O)c1c2c(nc(c1)-c1cccnc1)cc(cc2C)C
InChI:   InChI=1/C17H14N2O2/c1-10-6-11(2)16-13(17(20)21)8-14(19-15(16)7-10)12-4-3-5-18-9-12/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)=106.355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.311 g/mol  logS: -4.0277  SlogP: 3.61184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0158754  Sterimol/B1: 2.31136  Sterimol/B2: 2.61642  Sterimol/B3: 2.92897
  Sterimol/B4: 9.09258  Sterimol/L: 14.3098 
 
 Surface and Volume Properties
  Accessible surface: 491.385  Positive charged surface: 295.953  Negative charged surface: 185.266  Volume: 264.625
  Hydrophobic surface: 379.097  Hydrophilic surface: 112.288
 
 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


MMs03071539
PUBCHEM-ZINC03756929