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PUBCHEM-ZINC06475902

 MMsINC code: MMs03755707
Type: Neutral
Formula: C16H11N3O4
SMILES:   O1NC(=C(N=Nc2cc(ccc2)C(O)=O)C1=O)c1ccccc1
InChI:   InChI=1/C16H11N3O4/c20-15(21)11-7-4-8-12(9-11)17-18-14-13(19-23-16(14)22)10-5-2-1-3-6-10/h1-9,19H,(H,20,21)/b18-17+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.281 g/mol  logS: -4.08234  SlogP: 2.8987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442945  Sterimol/B1: 2.51648  Sterimol/B2: 3.12747  Sterimol/B3: 3.25138
  Sterimol/B4: 9.21144  Sterimol/L: 13.6633 
 
 Surface and Volume Properties
  Accessible surface: 509.456  Positive charged surface: 269.736  Negative charged surface: 239.72  Volume: 271.625
  Hydrophobic surface: 323.898  Hydrophilic surface: 185.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03755708
PUBCHEM-ZINC06475902