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PUBCHEM-ZINC05161623

 MMsINC code: MMs03217071
Type: Neutral
Formula: C7H6N2O5
SMILES:   Oc1cc([N+](=O)[O-])cc(N)c1C(O)=O
InChI:   InChI=1/C7H6N2O5/c8-4-1-3(9(13)14)2-5(10)6(4)7(11)12/h1-2,10H,8H2,(H,11,12)

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Potential Energy
Epot(MMFF94)=64.7181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.134 g/mol  logS: -1.50344  SlogP: 0.5808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412817  Sterimol/B1: 2.83419  Sterimol/B2: 2.90453  Sterimol/B3: 3.25818
  Sterimol/B4: 5.49052  Sterimol/L: 11.1832 
 
 Surface and Volume Properties
  Accessible surface: 355.537  Positive charged surface: 165.268  Negative charged surface: 190.269  Volume: 154.375
  Hydrophobic surface: 87.4681  Hydrophilic surface: 268.0689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs03217072
PUBCHEM-ZINC05161623