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CHEMBRIDGE-ZINC00314815

 MMsINC code: MMs00607253
Type: Ionized
Formula: C11H9N2O5-
SMILES:   O=C(N\C(=C/c1ccc([N+](=O)[O-])cc1)\C(=O)[O-])C
InChI:   InChI=1/C11H10N2O5/c1-7(14)12-10(11(15)16)6-8-2-4-9(5-3-8)13(17)18/h2-6H,1H3,(H,12,14)(H,15,16)/p-1/b10-6+

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Potential Energy
Epot(MMFF94)=71.0103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.202 g/mol  logS: -3.15626  SlogP: -0.1783  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539113  Sterimol/B1: 2.70918  Sterimol/B2: 3.56946  Sterimol/B3: 4.23921
  Sterimol/B4: 4.42176  Sterimol/L: 15.1239 
 
 Surface and Volume Properties
  Accessible surface: 442.072  Positive charged surface: 188.938  Negative charged surface: 253.134  Volume: 212.875
  Hydrophobic surface: 241.294  Hydrophilic surface: 200.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs00607252
CHEMBRIDGE-ZINC00314815