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PUBCHEM-ZINC05112431

 MMsINC code: MMs03200882
Type: Neutral
Formula: C6H12N2
SMILES:   NC(CCCN)C#C
InChI:   InChI=1/C6H12N2/c1-2-6(8)4-3-5-7/h1,6H,3-5,7-8H2/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-3.22561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 112.176 g/mol  logS: -0.29545  SlogP: -0.314192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0956343  Sterimol/B1: 2.077  Sterimol/B2: 2.90463  Sterimol/B3: 2.95085
  Sterimol/B4: 4.62545  Sterimol/L: 11.6548 
 
 Surface and Volume Properties
  Accessible surface: 331.284  Positive charged surface: 224.089  Negative charged surface: 107.194  Volume: 133
  Hydrophobic surface: 197.253  Hydrophilic surface: 134.031
 
 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


MMs03200883
PUBCHEM-ZINC05112431