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NCID-ZINC01582529

 MMsINC code: MMs02239586
Type: Neutral
Formula: C11H8N2O5
SMILES:   OC(=O)c1[n+]([O-])c2c([n+]([O-])c1C(=O)C)cccc2
InChI:   InChI=1/C11H8N2O5/c1-6(14)9-10(11(15)16)13(18)8-5-3-2-4-7(8)12(9)17/h2-5H,1H3,(H,15,16)

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Potential Energy
Epot(MMFF94)=53.0746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.194 g/mol  logS: -1.93817  SlogP: 0.0074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419441  Sterimol/B1: 2.10949  Sterimol/B2: 2.79445  Sterimol/B3: 4.06511
  Sterimol/B4: 6.3334  Sterimol/L: 11.8164 
 
 Surface and Volume Properties
  Accessible surface: 411.328  Positive charged surface: 204.464  Negative charged surface: 206.864  Volume: 203.875
  Hydrophobic surface: 249.641  Hydrophilic surface: 161.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs02239587
NCID-ZINC01582529