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PUBCHEM-ZINC05452664

 MMsINC code: MMs03273319
Type: Neutral
Formula: C8H13N
SMILES:   N#C\C=C(/CC(C)C)\C
InChI:   InChI=1/C8H13N/c1-7(2)6-8(3)4-5-9/h4,7H,6H2,1-3H3/b8-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.9738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 123.199 g/mol  logS: -2.6706  SlogP: 2.50238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157587  Sterimol/B1: 1.98913  Sterimol/B2: 2.2876  Sterimol/B3: 3.72511
  Sterimol/B4: 4.98444  Sterimol/L: 11.081 
 
 Surface and Volume Properties
  Accessible surface: 332.957  Positive charged surface: 206.333  Negative charged surface: 126.625  Volume: 149.375
  Hydrophobic surface: 216.637  Hydrophilic surface: 116.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Ions/Tautomers related molecules: no related molecules available.