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PUBCHEM-ZINC01845995

 MMsINC code: MMs02823967
Type: Neutral
Formula: C8H8N2O4
SMILES:   O=[N+]([O-])c1c(C)c([N+](=O)[O-])ccc1C
InChI:   InChI=1/C8H8N2O4/c1-5-3-4-7(9(11)12)6(2)8(5)10(13)14/h3-4H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.1573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.162 g/mol  logS: -3.28628  SlogP: 2.11984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612614  Sterimol/B1: 2.81765  Sterimol/B2: 2.91142  Sterimol/B3: 3.99578
  Sterimol/B4: 4.71098  Sterimol/L: 10.1915 
 
 Surface and Volume Properties
  Accessible surface: 355.87  Positive charged surface: 137.391  Negative charged surface: 218.479  Volume: 165.375
  Hydrophobic surface: 214.509  Hydrophilic surface: 141.361
 
 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.