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NCID-ZINC01695802

 MMsINC code: MMs02326654
Type: Neutral
Formula: C12H8N2O6
SMILES:   O(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1cc(O)ccc1
InChI:   InChI=1/C12H8N2O6/c15-9-2-1-3-10(7-9)20-12-5-4-8(13(16)17)6-11(12)14(18)19/h1-7,15H

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Potential Energy
Epot(MMFF94)=89.9179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.204 g/mol  logS: -4.3861  SlogP: 3.0009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0913659  Sterimol/B1: 2.31003  Sterimol/B2: 3.62491  Sterimol/B3: 4.87363
  Sterimol/B4: 6.10022  Sterimol/L: 13.7708 
 
 Surface and Volume Properties
  Accessible surface: 451.583  Positive charged surface: 183.035  Negative charged surface: 268.548  Volume: 220.625
  Hydrophobic surface: 237.927  Hydrophilic surface: 213.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.