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NCID-ZINC01646655

 MMsINC code: MMs02287288
Type: Neutral
Formula: C7H16N2O
SMILES:   O=C(NCCCC)NCC
InChI:   InChI=1/C7H16N2O/c1-3-5-6-9-7(10)8-4-2/h3-6H2,1-2H3,(H2,8,9,10)

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Potential Energy
Epot(MMFF94)=-28.4974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.218 g/mol  logS: -0.97574  SlogP: 1.1056  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0293541  Sterimol/B1: 2.16563  Sterimol/B2: 2.37531  Sterimol/B3: 2.37539
  Sterimol/B4: 3.94632  Sterimol/L: 14.5454 
 
 Surface and Volume Properties
  Accessible surface: 387.881  Positive charged surface: 306.891  Negative charged surface: 80.99  Volume: 161.375
  Hydrophobic surface: 271.096  Hydrophilic surface: 116.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.