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IBS-ZINC01299915

 MMsINC code: MMs01766494
Type: Tautomer
Formula: C10H17N
SMILES:   N1(CC#C)C(CCCC1C)C
InChI:   InChI=1/C10H17N/c1-4-8-11-9(2)6-5-7-10(11)3/h1,9-10H,5-8H2,2-3H3/t9-,10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.6997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.253 g/mol  logS: -1.81565  SlogP: 1.88251  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.302607  Sterimol/B1: 2.02597  Sterimol/B2: 2.75966  Sterimol/B3: 4.80195
  Sterimol/B4: 6.00347  Sterimol/L: 10.602 
 
 Surface and Volume Properties
  Accessible surface: 363.872  Positive charged surface: 233.185  Negative charged surface: 130.687  Volume: 179.375
  Hydrophobic surface: 305.274  Hydrophilic surface: 58.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs01766493
IBS-ZINC01299915