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PUBCHEM-ZINC05113183

 MMsINC code: MMs03201534
Type: Neutral
Formula: C8H19N3O2
SMILES:   O(C(=O)C(N)CCCCN)CCN
InChI:   InChI=1/C8H19N3O2/c9-4-2-1-3-7(11)8(12)13-6-5-10/h7H,1-6,9-11H2/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=26.5046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.259 g/mol  logS: 0.3219  SlogP: -1.0554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511695  Sterimol/B1: 2.57287  Sterimol/B2: 3.30838  Sterimol/B3: 4.33869
  Sterimol/B4: 4.75339  Sterimol/L: 14.5273 
 
 Surface and Volume Properties
  Accessible surface: 446.435  Positive charged surface: 372.304  Negative charged surface: 74.1308  Volume: 195.625
  Hydrophobic surface: 234.772  Hydrophilic surface: 211.663
 
 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


MMs03201535
PUBCHEM-ZINC05113183