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PUBCHEM-ZINC02047056

 MMsINC code: MMs02865242
Type: Ionized
Formula: C6H17N2O2+
SMILES:   OC(NO)C([NH3+])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/p+1/t5-,6+/m0/s1

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Potential Energy
Epot(MMFF94)=14.0158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.214 g/mol  logS: 0.01013  SlogP: -1.0598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14796  Sterimol/B1: 2.38983  Sterimol/B2: 3.15496  Sterimol/B3: 3.30638
  Sterimol/B4: 4.60336  Sterimol/L: 11.7259 
 
 Surface and Volume Properties
  Accessible surface: 357.995  Positive charged surface: 281.321  Negative charged surface: 76.6744  Volume: 157.875
  Hydrophobic surface: 159.764  Hydrophilic surface: 198.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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MMs02865241
PUBCHEM-ZINC02047056