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PUBCHEM-ZINC05420562

 MMsINC code: MMs03263890
Type: Ionized
Formula: C8H7N2O5-
SMILES:   O(CC(=O)[O-])c1cc([N+](=O)[O-])ccc1N
InChI:   InChI=1/C8H8N2O5/c9-6-2-1-5(10(13)14)3-7(6)15-4-8(11)12/h1-3H,4,9H2,(H,11,12)/p-1

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Potential Energy
Epot(MMFF94)=68.6965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.153 g/mol  logS: -2.20266  SlogP: -0.6943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319171  Sterimol/B1: 2.95265  Sterimol/B2: 2.95335  Sterimol/B3: 4.51204
  Sterimol/B4: 5.36061  Sterimol/L: 11.9562 
 
 Surface and Volume Properties
  Accessible surface: 388.046  Positive charged surface: 175.833  Negative charged surface: 212.214  Volume: 169.375
  Hydrophobic surface: 148.779  Hydrophilic surface: 239.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs03263889
PUBCHEM-ZINC05420562