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NCID-ZINC04578809

 MMsINC code: MMs02391706
Type: Tautomer
Formula: C6H14N2
SMILES:   N(C\C=C/CNC)C
InChI:   InChI=1/C6H14N2/c1-7-5-3-4-6-8-2/h3-4,7-8H,5-6H2,1-2H3/b4-3-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.8776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.192 g/mol  logS: 0.36976  SlogP: -0.0186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0696276  Sterimol/B1: 2.3097  Sterimol/B2: 2.88907  Sterimol/B3: 3.04141
  Sterimol/B4: 4.97913  Sterimol/L: 11.6574 
 
 Surface and Volume Properties
  Accessible surface: 338.449  Positive charged surface: 297.295  Negative charged surface: 41.1548  Volume: 138.5
  Hydrophobic surface: 251.207  Hydrophilic surface: 87.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs02391705
NCID-ZINC04578809