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PUBCHEM-ZINC02490392

MMsINC code: MMs02889344

Type: Neutral
Formula: C5H12N2O2
SMILES:   O(C(=O)C(N)CN)CC
InChI:   InChI=1/C5H12N2O2/c1-2-9-5(8)4(7)3-6/h4H,2-3,6-7H2,1H3/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=31.9877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.163 g/mol  logS: 0.29136  SlogP: -1.1645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0810088  Sterimol/B1: 2.47277  Sterimol/B2: 2.7358  Sterimol/B3: 3.19646
  Sterimol/B4: 4.21085  Sterimol/L: 11.2404 
 
 Surface and Volume Properties
  Accessible surface: 337.97  Positive charged surface: 263.013  Negative charged surface: 74.9569  Volume: 133.25
  Hydrophobic surface: 163.61  Hydrophilic surface: 174.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02889345
PUBCHEM-ZINC02490392