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MDPI-ZINC04235216

 MMsINC code: MMs02184191
Type: Neutral
Formula: C12H12N2O3
SMILES:   O=C1C=C(Nc2ccc([N+](=O)[O-])cc2)CCC1
InChI:   InChI=1/C12H12N2O3/c15-12-3-1-2-10(8-12)13-9-4-6-11(7-5-9)14(16)17/h4-8,13H,1-3H2

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Potential Energy
Epot(MMFF94)=70.5121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.239 g/mol  logS: -2.98874  SlogP: 2.6436  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0878708  Sterimol/B1: 3.45373  Sterimol/B2: 3.55383  Sterimol/B3: 3.75033
  Sterimol/B4: 4.55805  Sterimol/L: 13.9751 
 
 Surface and Volume Properties
  Accessible surface: 434.837  Positive charged surface: 220.593  Negative charged surface: 214.244  Volume: 210.625
  Hydrophobic surface: 285.908  Hydrophilic surface: 148.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.