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NCID-ZINC05495702

 MMsINC code: MMs02467162
Type: Neutral
Formula: C8H13N2+
SMILES:   [NH+]1(CC=C(CC1C#N)C)C
InChI:   InChI=1/C8H12N2/c1-7-3-4-10(2)8(5-7)6-9/h3,8H,4-5H2,1-2H3/p+1/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.8308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 137.206 g/mol  logS: -0.70839  SlogP: -0.256716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103499  Sterimol/B1: 2.5167  Sterimol/B2: 3.06359  Sterimol/B3: 3.8337
  Sterimol/B4: 5.02298  Sterimol/L: 9.83808 
 
 Surface and Volume Properties
  Accessible surface: 341.395  Positive charged surface: 251.487  Negative charged surface: 89.9075  Volume: 158.125
  Hydrophobic surface: 219.213  Hydrophilic surface: 122.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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


MMs02467163
NCID-ZINC05495702