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NCID-ZINC01717779

 MMsINC code: MMs02343228
Type: Neutral
Formula: C6H14N2O2
SMILES:   [O-][N+](=[N+]([O-])C(C)C)C(C)C
InChI:   InChI=1/C6H14N2O2/c1-5(2)7(9)8(10)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)=40.5215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.19 g/mol  logS: -1.60538  SlogP: 1.276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160361  Sterimol/B1: 2.31155  Sterimol/B2: 2.32662  Sterimol/B3: 3.85063
  Sterimol/B4: 4.43431  Sterimol/L: 10.7664 
 
 Surface and Volume Properties
  Accessible surface: 343.082  Positive charged surface: 231.461  Negative charged surface: 111.62  Volume: 147.75
  Hydrophobic surface: 228.855  Hydrophilic surface: 114.227
 
 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.