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PUBCHEM-ZINC06036367

 MMsINC code: MMs03506194
Type: Neutral
Formula: C6H14N2O2
SMILES:   OC(CCCN(N=O)C)C
InChI:   InChI=1/C6H14N2O2/c1-6(9)4-3-5-8(2)7-10/h6,9H,3-5H2,1-2H3/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.5657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.19 g/mol  logS: -0.31904  SlogP: 0.7606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10487  Sterimol/B1: 2.56592  Sterimol/B2: 3.16778  Sterimol/B3: 3.35744
  Sterimol/B4: 3.84897  Sterimol/L: 11.827 
 
 Surface and Volume Properties
  Accessible surface: 362.835  Positive charged surface: 257.964  Negative charged surface: 104.871  Volume: 150
  Hydrophobic surface: 297.256  Hydrophilic surface: 65.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.