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SIAL-ZINC04582791

 MMsINC code: MMs03924459
Type: Neutral
Formula: C7H6FNO
SMILES:   Fc1cc(ccc1)\C=N/O
InChI:   InChI=1/C7H6FNO/c8-7-3-1-2-6(4-7)5-9-10/h1-5,10H/b9-5-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.0509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.129 g/mol  logS: -1.50119  SlogP: 1.6338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00575218  Sterimol/B1: 2.14297  Sterimol/B2: 2.26289  Sterimol/B3: 2.56285
  Sterimol/B4: 5.33568  Sterimol/L: 9.58279 
 
 Surface and Volume Properties
  Accessible surface: 306.104  Positive charged surface: 168.893  Negative charged surface: 137.211  Volume: 124.875
  Hydrophobic surface: 210.577  Hydrophilic surface: 95.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.