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NCID-ZINC01678585

 MMsINC code: MMs02313315
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-/m0/s1

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Potential Energy
Epot(MMFF94)=53.0731 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: 0.0748276  Sterimol/B1: 2.13451  Sterimol/B2: 2.60071  Sterimol/B3: 3.29007
  Sterimol/B4: 5.02734  Sterimol/L: 11.7487 
 
 Surface and Volume Properties
  Accessible surface: 380.732  Positive charged surface: 274.698  Negative charged surface: 106.035  Volume: 162
  Hydrophobic surface: 170.087  Hydrophilic surface: 210.645
 
 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


MMs02313316
NCID-ZINC01678585