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PUBCHEM-ZINC06904099

 MMsINC code: MMs03894833
Type: Neutral
Formula: C9H9N2+
SMILES:   [n+]1(ccn(c1)CC#C)CC#C
InChI:   InChI=1/C9H9N2/c1-3-5-10-7-8-11(9-10)6-4-2/h1-2,7-9H,5-6H2/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.7071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.185 g/mol  logS: -1.59003  SlogP: 0.574816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154589  Sterimol/B1: 2.37547  Sterimol/B2: 2.59444  Sterimol/B3: 4.13284
  Sterimol/B4: 4.38887  Sterimol/L: 12.4973 
 
 Surface and Volume Properties
  Accessible surface: 380.187  Positive charged surface: 233.064  Negative charged surface: 147.123  Volume: 162.75
  Hydrophobic surface: 284.484  Hydrophilic surface: 95.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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.