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PUBCHEM-ZINC02002605

 MMsINC code: MMs02844393
Type: Neutral
Formula: C6H15N3O2
SMILES:   OCC(N)C(=O)NNC(C)C
InChI:   InChI=1/C6H15N3O2/c1-4(2)8-9-6(11)5(7)3-10/h4-5,8,10H,3,7H2,1-2H3,(H,9,11)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=51.6819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.205 g/mol  logS: 0.39636  SlogP: -1.6648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105024  Sterimol/B1: 2.16407  Sterimol/B2: 2.71806  Sterimol/B3: 4.02497
  Sterimol/B4: 4.39941  Sterimol/L: 11.6124 
 
 Surface and Volume Properties
  Accessible surface: 382.999  Positive charged surface: 278.427  Negative charged surface: 104.572  Volume: 162.75
  Hydrophobic surface: 176.641  Hydrophilic surface: 206.358
 
 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.