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NCID-ZINC01625003

 MMsINC code: MMs02271874
Type: Neutral
Formula: C8H8N2O4
SMILES:   O=[N+]([O-])c1cc(ccc1)CC[N+](=O)[O-]
InChI:   InChI=1/C8H8N2O4/c11-9(12)5-4-7-2-1-3-8(6-7)10(13)14/h1-3,6H,4-5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.7706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.162 g/mol  logS: -2.97085  SlogP: 1.41397  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0636496  Sterimol/B1: 2.49454  Sterimol/B2: 2.59812  Sterimol/B3: 2.94628
  Sterimol/B4: 6.41831  Sterimol/L: 12.1918 
 
 Surface and Volume Properties
  Accessible surface: 376.201  Positive charged surface: 145.493  Negative charged surface: 230.708  Volume: 163.875
  Hydrophobic surface: 206.063  Hydrophilic surface: 170.138
 
 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.