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MAYBRIDGE-ZINC01729737

 MMsINC code: MMs02158060
Type: Neutral
Formula: C6H5N3O5
SMILES:   O(N)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C6H5N3O5/c7-14-6-2-1-4(8(10)11)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)=68.887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.122 g/mol  logS: -3.10164  SlogP: 0.7555  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371677  Sterimol/B1: 2.36401  Sterimol/B2: 2.72768  Sterimol/B3: 2.76539
  Sterimol/B4: 6.21815  Sterimol/L: 11.1014 
 
 Surface and Volume Properties
  Accessible surface: 347.894  Positive charged surface: 139.977  Negative charged surface: 207.917  Volume: 147.25
  Hydrophobic surface: 128.926  Hydrophilic surface: 218.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.