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NCID-ZINC04721573

 MMsINC code: MMs02397125
Type: Neutral
Formula: C7H6N2O5
SMILES:   O(C)c1cccc([N+](=O)[O-])c1[N+](=O)[O-]
InChI:   InChI=1/C7H6N2O5/c1-14-6-4-2-3-5(8(10)11)7(6)9(12)13/h2-4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.6441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.134 g/mol  logS: -3.01572  SlogP: 1.5116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377201  Sterimol/B1: 2.85683  Sterimol/B2: 2.87311  Sterimol/B3: 4.05172
  Sterimol/B4: 5.09686  Sterimol/L: 11.0828 
 
 Surface and Volume Properties
  Accessible surface: 355.462  Positive charged surface: 160.419  Negative charged surface: 195.044  Volume: 153.375
  Hydrophobic surface: 203.61  Hydrophilic surface: 151.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.