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NCID-ZINC01606397

 MMsINC code: MMs02258365
Type: Neutral
Formula: C6H14N2O2
SMILES:   OC(=O)C(N(N)C(C)C)C
InChI:   InChI=1/C6H14N2O2/c1-4(2)8(7)5(3)6(9)10/h4-5H,7H2,1-3H3,(H,9,10)/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.3792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.19 g/mol  logS: -0.31488  SlogP: 0.0436  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.319327  Sterimol/B1: 2.37699  Sterimol/B2: 2.58934  Sterimol/B3: 4.47983
  Sterimol/B4: 5.09398  Sterimol/L: 9.38577 
 
 Surface and Volume Properties
  Accessible surface: 336.684  Positive charged surface: 226.381  Negative charged surface: 110.303  Volume: 149.25
  Hydrophobic surface: 160.396  Hydrophilic surface: 176.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02258366
NCID-ZINC01606397