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PUBCHEM-ZINC04771101

 MMsINC code: MMs03168522
Type: Neutral
Formula: C4H12N2
SMILES:   NC(CC)CN
InChI:   InChI=1/C4H12N2/c1-2-4(6)3-5/h4H,2-3,5-6H2,1H3/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.31648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 88.154 g/mol  logS: 0.49776  SlogP: -0.3176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170776  Sterimol/B1: 2.57438  Sterimol/B2: 3.11813  Sterimol/B3: 3.19881
  Sterimol/B4: 3.43515  Sterimol/L: 9.46602 
 
 Surface and Volume Properties
  Accessible surface: 278.451  Positive charged surface: 230.87  Negative charged surface: 47.5806  Volume: 104.75
  Hydrophobic surface: 144.52  Hydrophilic surface: 133.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03168523
PUBCHEM-ZINC04771101