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ACROSORGANICS-ZINC02516844

 MMsINC code: MMs00013864
Type: Neutral
Formula: C7H14N2O
SMILES:   O=C(N)C1CCCCC1N
InChI:   InChI=1/C7H14N2O/c8-6-4-2-1-3-5(6)7(9)10/h5-6H,1-4,8H2,(H2,9,10)/t5-,6+/m1/s1

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Potential Energy
Epot(MMFF94)=7.8389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.202 g/mol  logS: -0.58631  SlogP: -0.0108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213991  Sterimol/B1: 2.25149  Sterimol/B2: 2.82856  Sterimol/B3: 3.41568
  Sterimol/B4: 5.38472  Sterimol/L: 9.92268 
 
 Surface and Volume Properties
  Accessible surface: 320.976  Positive charged surface: 249.884  Negative charged surface: 71.0926  Volume: 145.625
  Hydrophobic surface: 185.153  Hydrophilic surface: 135.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00013865
ACROSORGANICS-ZINC02516844