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AURORAFEINCHEMIE-ZINC04503278

 MMsINC code: MMs00469837
Type: Tautomer
Formula: C9H15N
SMILES:   N1C(CC=CC1C)CC=C
InChI:   InChI=1/C9H15N/c1-3-5-9-7-4-6-8(2)10-9/h3-4,6,8-10H,1,5,7H2,2H3/t8-,9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.2988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 137.226 g/mol  logS: -0.91287  SlogP: 1.8691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148406  Sterimol/B1: 2.28341  Sterimol/B2: 2.38415  Sterimol/B3: 3.58608
  Sterimol/B4: 5.76693  Sterimol/L: 10.5654 
 
 Surface and Volume Properties
  Accessible surface: 348.731  Positive charged surface: 241.262  Negative charged surface: 107.47  Volume: 162.625
  Hydrophobic surface: 244.499  Hydrophilic surface: 104.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00469836
AURORAFEINCHEMIE-ZINC04503278