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PUBCHEM-ZINC02384201

 MMsINC code: MMs02886345
Type: Neutral
Formula: C4H12N2O2
SMILES:   OC(C(O)CN)CN
InChI:   InChI=1/C4H12N2O2/c5-1-3(7)4(8)2-6/h3-4,7-8H,1-2,5-6H2/t3-,4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 120.152 g/mol  logS: 1.43182  SlogP: -2.3744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105575  Sterimol/B1: 2.61677  Sterimol/B2: 2.96505  Sterimol/B3: 3.17075
  Sterimol/B4: 3.89208  Sterimol/L: 10.3767 
 
 Surface and Volume Properties
  Accessible surface: 304.637  Positive charged surface: 247.038  Negative charged surface: 57.5986  Volume: 118.375
  Hydrophobic surface: 103.282  Hydrophilic surface: 201.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02886346
PUBCHEM-ZINC02384201