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PUBCHEM-ZINC00332237

 MMsINC code: MMs02656919
Type: Neutral
Formula: C7H6FN3
SMILES:   Fc1c2[nH]nc(N)c2ccc1
InChI:   InChI=1/C7H6FN3/c8-5-3-1-2-4-6(5)10-11-7(4)9/h1-3H,(H3,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.144 g/mol  logS: -1.99472  SlogP: 1.2842  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.01677e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09859  Sterimol/B3: 2.44479
  Sterimol/B4: 5.77039  Sterimol/L: 10.0453 
 
 Surface and Volume Properties
  Accessible surface: 310.812  Positive charged surface: 168.593  Negative charged surface: 135.834  Volume: 133.125
  Hydrophobic surface: 176.863  Hydrophilic surface: 133.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.