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KEYORGANICS-ZINC01404009

 MMsINC code: MMs02108463
Type: Neutral
Formula: C9H14N2O
SMILES:   O=C(NC(CC)C)c1[nH]ccc1
InChI:   InChI=1/C9H14N2O/c1-3-7(2)11-9(12)8-5-4-6-10-8/h4-7,10H,3H2,1-2H3,(H,11,12)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=3.14532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.224 g/mol  logS: -0.98334  SlogP: 1.543  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11145  Sterimol/B1: 2.28476  Sterimol/B2: 2.51755  Sterimol/B3: 3.99809
  Sterimol/B4: 5.82255  Sterimol/L: 12.0173 
 
 Surface and Volume Properties
  Accessible surface: 386.961  Positive charged surface: 238.698  Negative charged surface: 148.262  Volume: 174.75
  Hydrophobic surface: 257.017  Hydrophilic surface: 129.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.