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PUBCHEM-ZINC05679164

 MMsINC code: MMs03345223
Type: Neutral
Formula: C14H10N2O5
SMILES:   Oc1ccc([N+](=O)[O-])cc1\C=N\c1ccccc1C(O)=O
InChI:   InChI=1/C14H10N2O5/c17-13-6-5-10(16(20)21)7-9(13)8-15-12-4-2-1-3-11(12)14(18)19/h1-8,17H,(H,18,19)/b15-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.4071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.243 g/mol  logS: -3.7073  SlogP: 2.7492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0576167  Sterimol/B1: 3.20692  Sterimol/B2: 3.29235  Sterimol/B3: 3.38315
  Sterimol/B4: 6.11919  Sterimol/L: 15.1824 
 
 Surface and Volume Properties
  Accessible surface: 489.337  Positive charged surface: 253.602  Negative charged surface: 235.735  Volume: 243.75
  Hydrophobic surface: 282.712  Hydrophilic surface: 206.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03345224
PUBCHEM-ZINC05679164