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CHEMBRIDGE-ZINC05009710

 MMsINC code: MMs00825817
Type: Ionized
Formula: C15H10N3O4-
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)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.8481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.262 g/mol  logS: -4.11982  SlogP: 0.25754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00677549  Sterimol/B1: 2.25871  Sterimol/B2: 2.377  Sterimol/B3: 2.37855
  Sterimol/B4: 7.33279  Sterimol/L: 15.4894 
 
 Surface and Volume Properties
  Accessible surface: 502.677  Positive charged surface: 266.88  Negative charged surface: 235.797  Volume: 258
  Hydrophobic surface: 318.851  Hydrophilic surface: 183.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 2  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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Parent related molecule:


MMs00825816
CHEMBRIDGE-ZINC05009710