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NCID-ZINC01717781

 MMsINC code: MMs02343230
Type: Neutral
Formula: C6H14N2O
SMILES:   [O-][N+](=NC(C)C)C(C)C
InChI:   InChI=1/C6H14N2O/c1-5(2)7-8(9)6(3)4/h5-6H,1-4H3/b8-7-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.17 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.191 g/mol  logS: -1.27209  SlogP: 1.7657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158833  Sterimol/B1: 2.25841  Sterimol/B2: 2.64335  Sterimol/B3: 4.06606
  Sterimol/B4: 4.34771  Sterimol/L: 10.7624 
 
 Surface and Volume Properties
  Accessible surface: 343.627  Positive charged surface: 238.169  Negative charged surface: 105.458  Volume: 145.125
  Hydrophobic surface: 236.785  Hydrophilic surface: 106.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.