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ENAMINE-ZINC03166743

 MMsINC code: MMs01292889
Type: Neutral
Formula: C13H11N3O4
SMILES:   Oc1cc(O)ccc1\C=N\NC(=O)c1ccc[n+]([O-])c1
InChI:   InChI=1/C13H11N3O4/c17-11-4-3-9(12(18)6-11)7-14-15-13(19)10-2-1-5-16(20)8-10/h1-8,17-18H,(H,15,19)/b14-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.8628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.248 g/mol  logS: -1.8894  SlogP: 0.4951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00258504  Sterimol/B1: 2.097  Sterimol/B2: 2.22997  Sterimol/B3: 2.91547
  Sterimol/B4: 5.44378  Sterimol/L: 16.9977 
 
 Surface and Volume Properties
  Accessible surface: 494.312  Positive charged surface: 258.949  Negative charged surface: 235.363  Volume: 240.25
  Hydrophobic surface: 296.704  Hydrophilic surface: 197.608
 
 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: no related molecules available.