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PUBCHEM-ZINC06021102

 MMsINC code: MMs03496333
Type: Neutral
Formula: C4H12N2
SMILES:   NC(C(N)C)C
InChI:   InChI=1/C4H12N2/c1-3(5)4(2)6/h3-4H,5-6H2,1-2H3/t3-,4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.77793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 88.154 g/mol  logS: 0.37232  SlogP: -0.3192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167454  Sterimol/B1: 2.7873  Sterimol/B2: 2.90606  Sterimol/B3: 3.08852
  Sterimol/B4: 4.22959  Sterimol/L: 8.46393 
 
 Surface and Volume Properties
  Accessible surface: 268.885  Positive charged surface: 206.439  Negative charged surface: 62.4456  Volume: 107.125
  Hydrophobic surface: 126.811  Hydrophilic surface: 142.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03496334
PUBCHEM-ZINC06021102