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MAYBRIDGE-ZINC00094599

 MMsINC code: MMs02130819
Type: Neutral
Formula: C14H9N3O3
SMILES:   Oc1nc(nc2c1cccc2)-c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C14H9N3O3/c18-14-11-6-1-2-7-12(11)15-13(16-14)9-4-3-5-10(8-9)17(19)20/h1-8H,(H,15,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.9223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.244 g/mol  logS: -5.55962  SlogP: 2.9106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0018039  Sterimol/B1: 2.14098  Sterimol/B2: 2.20198  Sterimol/B3: 4.45717
  Sterimol/B4: 4.80021  Sterimol/L: 15.191 
 
 Surface and Volume Properties
  Accessible surface: 470.337  Positive charged surface: 209.669  Negative charged surface: 249.597  Volume: 232.625
  Hydrophobic surface: 299.805  Hydrophilic surface: 170.532
 
 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.