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ACROSORGANICS-ZINC00403518

MMsINC code: MMs00007633

Type: Neutral
Formula: C6H6FN
SMILES:   Fc1ncccc1C
InChI:   InChI=1/C6H6FN/c1-5-3-2-4-8-6(5)7/h2-4H,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=18.725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 111.119 g/mol  logS: -0.89345  SlogP: 1.52912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0333472  Sterimol/B1: 2.10128  Sterimol/B2: 2.51205  Sterimol/B3: 3.3302
  Sterimol/B4: 4.07504  Sterimol/L: 8.68897 
 
 Surface and Volume Properties
  Accessible surface: 271.185  Positive charged surface: 160.308  Negative charged surface: 110.877  Volume: 108.375
  Hydrophobic surface: 239.056  Hydrophilic surface: 32.129
 
 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.