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CHEMBLOCK-ZINC01757945

 MMsINC code: MMs00528723
Type: Neutral
Formula: C6H3N3O4
SMILES:   o1[n+]([O-])c2c(n1)c([N+](=O)[O-])ccc2
InChI:   InChI=1/C6H3N3O4/c10-8(11)4-2-1-3-5-6(4)7-13-9(5)12/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.107 g/mol  logS: -2.96305  SlogP: 0.3694  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.35296e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09864  Sterimol/B3: 2.56336
  Sterimol/B4: 5.96112  Sterimol/L: 10.7705 
 
 Surface and Volume Properties
  Accessible surface: 313.068  Positive charged surface: 84.6917  Negative charged surface: 228.377  Volume: 131.625
  Hydrophobic surface: 149.897  Hydrophilic surface: 163.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.