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CHEMBRIDGE-ZINC05009710

 MMsINC code: MMs00825816
Type: Neutral
Formula: C15H11N3O4
SMILES:   O=C1N(C(=O)c2c1cc(cc2)C(O)=O)c1nc(cc(n1)C)C
InChI:   InChI=1/C15H11N3O4/c1-7-5-8(2)17-15(16-7)18-12(19)10-4-3-9(14(21)22)6-11(10)13(18)20/h3-6H,1-2H3,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.8381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.27 g/mol  logS: -3.85937  SlogP: 1.59224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00596545  Sterimol/B1: 2.186  Sterimol/B2: 2.51215  Sterimol/B3: 2.514
  Sterimol/B4: 7.28428  Sterimol/L: 15.9192 
 
 Surface and Volume Properties
  Accessible surface: 511.714  Positive charged surface: 298.641  Negative charged surface: 213.073  Volume: 260.75
  Hydrophobic surface: 321.83  Hydrophilic surface: 189.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs00825817
CHEMBRIDGE-ZINC05009710