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ASINEX-ZINC04893671

 MMsINC code: MMs00396947
Type: Neutral
Formula: C15H14N4O4
SMILES:   O(C)c1ccc(cc1[N+](=O)[O-])/C(=N\NC(=O)c1ncccc1)/C
InChI:   InChI=1/C15H14N4O4/c1-10(17-18-15(20)12-5-3-4-8-16-12)11-6-7-14(23-2)13(9-11)19(21)22/h3-9H,1-2H3,(H,18,20)/b17-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.301 g/mol  logS: -3.5797  SlogP: 2.1524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00411573  Sterimol/B1: 2.07085  Sterimol/B2: 2.37683  Sterimol/B3: 2.51208
  Sterimol/B4: 7.62226  Sterimol/L: 18.657 
 
 Surface and Volume Properties
  Accessible surface: 554.617  Positive charged surface: 321.339  Negative charged surface: 233.278  Volume: 280.25
  Hydrophobic surface: 399.956  Hydrophilic surface: 154.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.