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FRINTON-ZINC04536347

 MMsINC code: MMs01728100
Type: Neutral
Formula: C14H10N2O5
SMILES:   OC(=O)c1ccc(N=[N+]([O-])c2ccc(cc2)C(O)=O)cc1
InChI:   InChI=1/C14H10N2O5/c17-13(18)9-1-5-11(6-2-9)15-16(21)12-7-3-10(4-8-12)14(19)20/h1-8H,(H,17,18)(H,19,20)/b16-15-

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Potential Energy
Epot(MMFF94)=94.6587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.243 g/mol  logS: -3.54977  SlogP: 3.0087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00587553  Sterimol/B1: 2.097  Sterimol/B2: 2.76885  Sterimol/B3: 2.81257
  Sterimol/B4: 4.96663  Sterimol/L: 17.762 
 
 Surface and Volume Properties
  Accessible surface: 497.853  Positive charged surface: 246.406  Negative charged surface: 251.447  Volume: 247.875
  Hydrophobic surface: 273.8  Hydrophilic surface: 224.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01728101
FRINTON-ZINC04536347