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NCID-ZINC01615155

 MMsINC code: MMs02264902
Type: Neutral
Formula: C6H6N2O4
SMILES:   O(C(=O)c1[nH]cc([N+](=O)[O-])c1)C
InChI:   InChI=1/C6H6N2O4/c1-12-6(9)5-2-4(3-7-5)8(10)11/h2-3,7H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.5869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.124 g/mol  logS: -1.15298  SlogP: 0.7095  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0112348  Sterimol/B1: 2.37393  Sterimol/B2: 2.37606  Sterimol/B3: 3.5504
  Sterimol/B4: 3.56383  Sterimol/L: 12.2744 
 
 Surface and Volume Properties
  Accessible surface: 344.71  Positive charged surface: 181.985  Negative charged surface: 162.725  Volume: 139.5
  Hydrophobic surface: 156.848  Hydrophilic surface: 187.862
 
 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.