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ACROSORGANICS-ZINC00388035

 MMsINC code: MMs00006800
Type: Neutral
Formula: C7H8FN
SMILES:   Fc1ccc(cc1N)C
InChI:   InChI=1/C7H8FN/c1-5-2-3-6(8)7(9)4-5/h2-4H,9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.6186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 125.146 g/mol  logS: -1.87466  SlogP: 1.71632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0230734  Sterimol/B1: 2.10305  Sterimol/B2: 2.51214  Sterimol/B3: 2.82848
  Sterimol/B4: 5.05272  Sterimol/L: 9.24848 
 
 Surface and Volume Properties
  Accessible surface: 299.668  Positive charged surface: 176.699  Negative charged surface: 122.968  Volume: 124.75
  Hydrophobic surface: 240.32  Hydrophilic surface: 59.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.