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PUBCHEM-ZINC06488375

 MMsINC code: MMs03763110
Type: Neutral
Formula: C6H12N2O
SMILES:   O=C(N)C1NCCC1C
InChI:   InChI=1/C6H12N2O/c1-4-2-3-8-5(4)6(7)9/h4-5,8H,2-3H2,1H3,(H2,7,9)/t4-,5-/m1/s1

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Potential Energy
Epot(MMFF94)=27.4294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.175 g/mol  logS: -0.39019  SlogP: -0.5303  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173591  Sterimol/B1: 2.35895  Sterimol/B2: 2.70164  Sterimol/B3: 3.15147
  Sterimol/B4: 5.66894  Sterimol/L: 9.15785 
 
 Surface and Volume Properties
  Accessible surface: 310.476  Positive charged surface: 236.931  Negative charged surface: 73.545  Volume: 132.125
  Hydrophobic surface: 166.058  Hydrophilic surface: 144.418
 
 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


MMs03763111
PUBCHEM-ZINC06488375