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PUBCHEM-ZINC00455888

 MMsINC code: MMs02686875
Type: Neutral
Formula: C11H14N2O2
SMILES:   O(Cn1c2c(nc1C(O)C)cccc2)C
InChI:   InChI=1/C11H14N2O2/c1-8(14)11-12-9-5-3-4-6-10(9)13(11)7-15-2/h3-6,8,14H,7H2,1-2H3/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=34.9371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.245 g/mol  logS: -1.47678  SlogP: 2.0554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0909164  Sterimol/B1: 2.13701  Sterimol/B2: 2.76539  Sterimol/B3: 3.99999
  Sterimol/B4: 7.28754  Sterimol/L: 11.3488 
 
 Surface and Volume Properties
  Accessible surface: 422.976  Positive charged surface: 287.515  Negative charged surface: 135.461  Volume: 203.625
  Hydrophobic surface: 322.72  Hydrophilic surface: 100.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.