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MDPI-ZINC04267456

 MMsINC code: MMs02186103
Type: Neutral
Formula: C12H10N2O3
SMILES:   O1C(CCC=C1C#N)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C12H10N2O3/c13-8-11-2-1-3-12(17-11)9-4-6-10(7-5-9)14(15)16/h2,4-7,12H,1,3H2/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=56.0967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.223 g/mol  logS: -3.3508  SlogP: 2.94928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0885817  Sterimol/B1: 2.45185  Sterimol/B2: 2.49353  Sterimol/B3: 4.06185
  Sterimol/B4: 6.04129  Sterimol/L: 13.5103 
 
 Surface and Volume Properties
  Accessible surface: 435.786  Positive charged surface: 215.626  Negative charged surface: 220.16  Volume: 210.25
  Hydrophobic surface: 249.779  Hydrophilic surface: 186.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules: no related molecules available.