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ACROSORGANICS-ZINC01769020

MMsINC code: MMs00011938

Type: Neutral
Formula: C6H7N
SMILES:   n1cc(ccc1)C
InChI:   InChI=1/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=20.1029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 93.129 g/mol  logS: -0.28721  SlogP: 1.39002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335572  Sterimol/B1: 2.10146  Sterimol/B2: 2.51206  Sterimol/B3: 3.37111
  Sterimol/B4: 3.82365  Sterimol/L: 8.68971 
 
 Surface and Volume Properties
  Accessible surface: 266.758  Positive charged surface: 186.818  Negative charged surface: 79.9408  Volume: 105.625
  Hydrophobic surface: 251.617  Hydrophilic surface: 15.141
 
 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.