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PUBCHEM-ZINC06251310

 MMsINC code: MMs03638791
Type: Neutral
Formula: C12H14N2O2
SMILES:   OC(=O)c1ccc(NNC=2CCCC=2)cc1
InChI:   InChI=1/C12H14N2O2/c15-12(16)9-5-7-11(8-6-9)14-13-10-3-1-2-4-10/h3,5-8,13-14H,1-2,4H2,(H,15,16)

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Potential Energy
Epot(MMFF94)=52.5431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.256 g/mol  logS: -1.35228  SlogP: 2.3691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0123564  Sterimol/B1: 2.64364  Sterimol/B2: 2.69313  Sterimol/B3: 2.83251
  Sterimol/B4: 4.93651  Sterimol/L: 15.2573 
 
 Surface and Volume Properties
  Accessible surface: 448.082  Positive charged surface: 273.695  Negative charged surface: 174.387  Volume: 212.125
  Hydrophobic surface: 311.972  Hydrophilic surface: 136.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  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


MMs03638792
PUBCHEM-ZINC06251310