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NCID-ZINC01730161

 MMsINC code: MMs02353175
Type: Neutral
Formula: C6H12N2O
SMILES:   O=C1NC(CC(N1)C)C
InChI:   InChI=1/C6H12N2O/c1-4-3-5(2)8-6(9)7-4/h4-5H,3H2,1-2H3,(H2,7,8,9)/t4-,5-/m0/s1

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Potential Energy
Epot(MMFF94)=-20.4491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.175 g/mol  logS: -0.60936  SlogP: 0.4663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.243906  Sterimol/B1: 2.31879  Sterimol/B2: 2.5688  Sterimol/B3: 3.9872
  Sterimol/B4: 5.78535  Sterimol/L: 8.91109 
 
 Surface and Volume Properties
  Accessible surface: 305.192  Positive charged surface: 220.407  Negative charged surface: 84.7851  Volume: 131.75
  Hydrophobic surface: 166.654  Hydrophilic surface: 138.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: no related molecules available.