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ACROSORGANICS-ZINC00161604

MMsINC code: MMs00005971

Type: Tautomer
Formula: C7H8FN
SMILES:   Fc1ccccc1CN
InChI:   InChI=1/C7H8FN/c8-7-4-2-1-3-6(7)5-9/h1-4H,5,9H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=16.0917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 125.146 g/mol  logS: -1.34478  SlogP: 1.5508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0869093  Sterimol/B1: 2.43158  Sterimol/B2: 2.68332  Sterimol/B3: 2.78484
  Sterimol/B4: 5.04877  Sterimol/L: 9.77655 
 
 Surface and Volume Properties
  Accessible surface: 303.054  Positive charged surface: 185.176  Negative charged surface: 117.878  Volume: 124.625
  Hydrophobic surface: 229.516  Hydrophilic surface: 73.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs00005970
ACROSORGANICS-ZINC00161604