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ACROSORGANICS-ZINC03861215

 MMsINC code: MMs00015785
Type: Neutral
Formula: C6H5N3O4
SMILES:   O=[N+]([O-])c1cccc([N+](=O)[O-])c1N
InChI:   InChI=1/C6H5N3O4/c7-6-4(8(10)11)2-1-3-5(6)9(12)13/h1-3H,7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.0142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.123 g/mol  logS: -2.68622  SlogP: 1.0852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00747195  Sterimol/B1: 2.10587  Sterimol/B2: 2.12303  Sterimol/B3: 2.56502
  Sterimol/B4: 6.10823  Sterimol/L: 10.6933 
 
 Surface and Volume Properties
  Accessible surface: 321.567  Positive charged surface: 122.183  Negative charged surface: 199.384  Volume: 137.375
  Hydrophobic surface: 133.514  Hydrophilic surface: 188.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.