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ACROSORGANICS-ZINC01692446

MMsINC code: MMs00011125

Type: Neutral
Formula: C5H7N
SMILES:   n1(cccc1)C
InChI:   InChI=1/C5H7N/c1-6-4-2-3-5-6/h2-5H,1H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=6.60734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 81.118 g/mol  logS: 0.27789  SlogP: 1.3843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422491  Sterimol/B1: 2.10069  Sterimol/B2: 2.51304  Sterimol/B3: 3.61767
  Sterimol/B4: 3.61772  Sterimol/L: 7.87068 
 
 Surface and Volume Properties
  Accessible surface: 254.932  Positive charged surface: 167.725  Negative charged surface: 87.207  Volume: 94.75
  Hydrophobic surface: 215.277  Hydrophilic surface: 39.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.