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PUBCHEM-ZINC05776372

 MMsINC code: MMs03382804
Type: Neutral
Formula: C15H12N4O3
SMILES:   o1nc2c(n1)ccc(N1CCc3c(C1)cccc3)c2[N+](=O)[O-]
InChI:   InChI=1/C15H12N4O3/c20-19(21)15-13(6-5-12-14(15)17-22-16-12)18-8-7-10-3-1-2-4-11(10)9-18/h1-6H,7-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.286 g/mol  logS: -4.50894  SlogP: 2.96007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146682  Sterimol/B1: 3.87218  Sterimol/B2: 4.01105  Sterimol/B3: 4.39622
  Sterimol/B4: 4.54142  Sterimol/L: 14.9016 
 
 Surface and Volume Properties
  Accessible surface: 487.839  Positive charged surface: 244.035  Negative charged surface: 243.804  Volume: 257.5
  Hydrophobic surface: 308.444  Hydrophilic surface: 179.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.