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ASINEX-ZINC00370685

 MMsINC code: MMs00125498
Type: Neutral
Formula: C6H16N2O2
SMILES:   ONC(C(NO)CC)(C)C
InChI:   InChI=1/C6H16N2O2/c1-4-5(7-9)6(2,3)8-10/h5,7-10H,4H2,1-3H3/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.8146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.206 g/mol  logS: 0.23656  SlogP: 0.5012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.3514  Sterimol/B1: 3.27974  Sterimol/B2: 3.72576  Sterimol/B3: 3.76448
  Sterimol/B4: 4.8292  Sterimol/L: 9.42425 
 
 Surface and Volume Properties
  Accessible surface: 342.508  Positive charged surface: 252.887  Negative charged surface: 89.6214  Volume: 155.625
  Hydrophobic surface: 167.745  Hydrophilic surface: 174.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.