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CHEMBLOCK-ZINC04743920

 MMsINC code: MMs00575763
Type: Tautomer
Formula: C6H11N
SMILES:   NC(CC)(C#C)C
InChI:   InChI=1/C6H11N/c1-4-6(3,7)5-2/h1H,5,7H2,2-3H3/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.48087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 97.161 g/mol  logS: -1.05674  SlogP: 0.747008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.338101  Sterimol/B1: 2.83054  Sterimol/B2: 2.92005  Sterimol/B3: 3.98157
  Sterimol/B4: 4.07592  Sterimol/L: 9.5331 
 
 Surface and Volume Properties
  Accessible surface: 296.124  Positive charged surface: 176.253  Negative charged surface: 119.871  Volume: 120.25
  Hydrophobic surface: 205.212  Hydrophilic surface: 90.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs00575762
CHEMBLOCK-ZINC04743920