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APOLLO-ZINC00492813

 MMsINC code: MMs00048877
Type: Neutral
Formula: C5H14N2O2
SMILES:   ONC(C(NO)C)(C)C
InChI:   InChI=1/C5H14N2O2/c1-4(6-8)5(2,3)7-9/h4,6-9H,1-3H3/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.4868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 134.179 g/mol  logS: 0.43833  SlogP: 0.1111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.570592  Sterimol/B1: 2.35717  Sterimol/B2: 3.41173  Sterimol/B3: 4.1043
  Sterimol/B4: 4.83981  Sterimol/L: 7.88599 
 
 Surface and Volume Properties
  Accessible surface: 316.386  Positive charged surface: 228.445  Negative charged surface: 87.9407  Volume: 136.875
  Hydrophobic surface: 137.38  Hydrophilic surface: 179.006
 
 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.