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CHEMBLOCK-ZINC03115866

 MMsINC code: MMs00536764
Type: Neutral
Formula: C8H6N2O6
SMILES:   OC(=O)c1cc(C)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C8H6N2O6/c1-4-2-5(8(11)12)7(10(15)16)3-6(4)9(13)14/h2-3H,1H3,(H,11,12)

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Potential Energy
Epot(MMFF94)=75.4012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.144 g/mol  logS: -3.09521  SlogP: 1.50962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293622  Sterimol/B1: 2.48531  Sterimol/B2: 2.56854  Sterimol/B3: 2.62882
  Sterimol/B4: 6.21654  Sterimol/L: 10.7051 
 
 Surface and Volume Properties
  Accessible surface: 370.355  Positive charged surface: 144.065  Negative charged surface: 226.29  Volume: 170.25
  Hydrophobic surface: 141.185  Hydrophilic surface: 229.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00536765
CHEMBLOCK-ZINC03115866