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CHEMBRIDGE-ZINC00444124

 MMsINC code: MMs00617003
Type: Tautomer
Formula: C15H14N2O5
SMILES:   O=C1/C(=C(/O)\C)/C(N(CC=C)C1=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C15H14N2O5/c1-3-8-16-13(12(9(2)18)14(19)15(16)20)10-4-6-11(7-5-10)17(21)22/h3-7,13,18H,1,8H2,2H3/b12-9-/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=77.2431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.286 g/mol  logS: -3.38852  SlogP: 2.1607  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.253217  Sterimol/B1: 2.17874  Sterimol/B2: 2.80394  Sterimol/B3: 4.56933
  Sterimol/B4: 7.84294  Sterimol/L: 11.9975 
 
 Surface and Volume Properties
  Accessible surface: 478.343  Positive charged surface: 234.537  Negative charged surface: 243.806  Volume: 268.625
  Hydrophobic surface: 240.783  Hydrophilic surface: 237.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00617001
CHEMBRIDGE-ZINC00444124