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NCID-ZINC01707679

 MMsINC code: MMs02335828
Type: Neutral
Formula: C12H14N2O2
SMILES:   OC(=O)C1N(\N=C\c2ccccc2)CCC1
InChI:   InChI=1/C12H14N2O2/c15-12(16)11-7-4-8-14(11)13-9-10-5-2-1-3-6-10/h1-3,5-6,9,11H,4,7-8H2,(H,15,16)/b13-9+/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=60.1603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.256 g/mol  logS: -1.80685  SlogP: 1.5695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042128  Sterimol/B1: 2.83389  Sterimol/B2: 3.44677  Sterimol/B3: 4.29911
  Sterimol/B4: 4.48399  Sterimol/L: 13.5263 
 
 Surface and Volume Properties
  Accessible surface: 451.574  Positive charged surface: 290.729  Negative charged surface: 160.844  Volume: 216.25
  Hydrophobic surface: 347.725  Hydrophilic surface: 103.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02335829
NCID-ZINC01707679