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MDPI-ZINC04273478

 MMsINC code: MMs02186626
Type: Tautomer
Formula: C11H10N2O3
SMILES:   O(\C(=C(\C#N)/c1ccccc1[N+](=O)[O-])\C)C
InChI:   InChI=1/C11H10N2O3/c1-8(16-2)10(7-12)9-5-3-4-6-11(9)13(14)15/h3-6H,1-2H3/b10-8+

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Potential Energy
Epot(MMFF94)=75.8552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.212 g/mol  logS: -3.13522  SlogP: 2.49578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174766  Sterimol/B1: 2.33913  Sterimol/B2: 2.35977  Sterimol/B3: 5.83851
  Sterimol/B4: 6.3277  Sterimol/L: 12.2672 
 
 Surface and Volume Properties
  Accessible surface: 407.525  Positive charged surface: 214.689  Negative charged surface: 192.836  Volume: 201.25
  Hydrophobic surface: 279.216  Hydrophilic surface: 128.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs02186625
MDPI-ZINC04273478