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CHEMBLOCK-ZINC04343573

 MMsINC code: MMs00548163
Type: Neutral
Formula: C7H6N2O6
SMILES:   O(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
InChI:   InChI=1/C7H6N2O6/c1-15-6-3-4(8(11)12)2-5(7(6)10)9(13)14/h2-3,10H,1H3

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Potential Energy
Epot(MMFF94)=76.7254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.133 g/mol  logS: -2.65377  SlogP: 1.2172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215108  Sterimol/B1: 2.35053  Sterimol/B2: 2.39832  Sterimol/B3: 3.55933
  Sterimol/B4: 6.31707  Sterimol/L: 11.1912 
 
 Surface and Volume Properties
  Accessible surface: 369.79  Positive charged surface: 170.519  Negative charged surface: 199.272  Volume: 159.625
  Hydrophobic surface: 159.471  Hydrophilic surface: 210.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.