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NCID-ZINC00398394

 MMsINC code: MMs02215816
Type: Neutral
Formula: C6H14N2O
SMILES:   O=C(NC(CC)C)NC
InChI:   InChI=1/C6H14N2O/c1-4-5(2)8-6(9)7-3/h5H,4H2,1-3H3,(H2,7,8,9)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=-24.3242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.191 g/mol  logS: -0.46052  SlogP: 0.7139  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.106738  Sterimol/B1: 2.03115  Sterimol/B2: 2.6852  Sterimol/B3: 3.04148
  Sterimol/B4: 5.73049  Sterimol/L: 10.6604 
 
 Surface and Volume Properties
  Accessible surface: 345.061  Positive charged surface: 274.045  Negative charged surface: 71.0165  Volume: 144.625
  Hydrophobic surface: 237.364  Hydrophilic surface: 107.697
 
 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.