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PUBCHEM-ZINC06487988

 MMsINC code: MMs03762804
Type: Neutral
Formula: C9H13N
SMILES:   N1(C=CC=CC1C)CC=C
InChI:   InChI=1/C9H13N/c1-3-7-10-8-5-4-6-9(10)2/h3-6,8-9H,1,7H2,2H3/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.2212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 135.21 g/mol  logS: -1.2391  SlogP: 1.9464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179926  Sterimol/B1: 2.31651  Sterimol/B2: 2.3224  Sterimol/B3: 4.23965
  Sterimol/B4: 5.69103  Sterimol/L: 10.7875 
 
 Surface and Volume Properties
  Accessible surface: 346.066  Positive charged surface: 221.34  Negative charged surface: 124.726  Volume: 159.375
  Hydrophobic surface: 255.035  Hydrophilic surface: 91.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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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Ions/Tautomers related molecules: no related molecules available.