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PUBCHEM-ZINC05964416

 MMsINC code: MMs03464794
Type: Neutral
Formula: C9H14N2O2
SMILES:   OC(=O)CCN1C(=CC=CC1N)C
InChI:   InChI=1/C9H14N2O2/c1-7-3-2-4-8(10)11(7)6-5-9(12)13/h2-4,8H,5-6,10H2,1H3,(H,12,13)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=-4.36944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.223 g/mol  logS: -0.17167  SlogP: 0.5215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.23344  Sterimol/B1: 2.2405  Sterimol/B2: 3.32969  Sterimol/B3: 4.15329
  Sterimol/B4: 6.40299  Sterimol/L: 11.0186 
 
 Surface and Volume Properties
  Accessible surface: 387.824  Positive charged surface: 258.799  Negative charged surface: 129.025  Volume: 183
  Hydrophobic surface: 217.729  Hydrophilic surface: 170.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.