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PUBCHEM-ZINC02047056

 MMsINC code: MMs02865241
Type: Neutral
Formula: C6H16N2O2
SMILES:   OC(NO)C(N)CC(C)C
InChI:   InChI=1/C6H16N2O2/c1-4(2)3-5(7)6(9)8-10/h4-6,8-10H,3,7H2,1-2H3/t5-,6+/m0/s1

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Potential Energy
Epot(MMFF94)=39.1215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.206 g/mol  logS: -0.01426  SlogP: -0.343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153526  Sterimol/B1: 2.69893  Sterimol/B2: 2.81838  Sterimol/B3: 3.96654
  Sterimol/B4: 4.14905  Sterimol/L: 11.6726 
 
 Surface and Volume Properties
  Accessible surface: 355.474  Positive charged surface: 253.446  Negative charged surface: 102.028  Volume: 154.125
  Hydrophobic surface: 150.745  Hydrophilic surface: 204.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02865242
PUBCHEM-ZINC02047056