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PUBCHEM-ZINC00243990

 MMsINC code: MMs02644923
Type: Ionized
Formula: C16H12N3O5-
SMILES:   O=C([O-])c1ccc(cc1)\C=N\NC(=O)Cc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C16H13N3O5/c20-15(9-11-3-7-14(8-4-11)19(23)24)18-17-10-12-1-5-13(6-2-12)16(21)22/h1-8,10H,9H2,(H,18,20)(H,21,22)/p-1/b17-10+

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Potential Energy
Epot(MMFF94)=92.2074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.288 g/mol  logS: -4.6197  SlogP: 0.65107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517736  Sterimol/B1: 2.92007  Sterimol/B2: 3.75345  Sterimol/B3: 4.61138
  Sterimol/B4: 5.01972  Sterimol/L: 19.8185 
 
 Surface and Volume Properties
  Accessible surface: 575.69  Positive charged surface: 262.494  Negative charged surface: 313.196  Volume: 287.5
  Hydrophobic surface: 325.939  Hydrophilic surface: 249.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02644922
PUBCHEM-ZINC00243990