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MDPI-ZINC03845543

 MMsINC code: MMs02178876
Type: Neutral
Formula: C16H13N3O4
SMILES:   OC(=O)c1cc2c(nc1C)c(N)c1nc(C)c(cc1c2)C(O)=O
InChI:   InChI=1/C16H13N3O4/c1-6-10(15(20)21)4-8-3-9-5-11(16(22)23)7(2)19-14(9)12(17)13(8)18-6/h3-5H,17H2,1-2H3,(H,20,21)(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.297 g/mol  logS: -2.84842  SlogP: 2.37844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00607665  Sterimol/B1: 2.50571  Sterimol/B2: 2.52917  Sterimol/B3: 3.21974
  Sterimol/B4: 5.98815  Sterimol/L: 15.3565 
 
 Surface and Volume Properties
  Accessible surface: 508.425  Positive charged surface: 322.56  Negative charged surface: 175.702  Volume: 276
  Hydrophobic surface: 264.237  Hydrophilic surface: 244.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs02178877
MDPI-ZINC03845543