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MDPI-ZINC04273478

 MMsINC code: MMs02186625
Type: Neutral
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)=72.4897 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: 0.171331  Sterimol/B1: 3.25909  Sterimol/B2: 3.85657  Sterimol/B3: 4.4105
  Sterimol/B4: 5.09714  Sterimol/L: 10.8649 
 
 Surface and Volume Properties
  Accessible surface: 411.713  Positive charged surface: 216.374  Negative charged surface: 195.339  Volume: 202.25
  Hydrophobic surface: 282.196  Hydrophilic surface: 129.517
 
 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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Ions/Tautomers related molecules


MMs02186626
MDPI-ZINC04273478