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ASINEX-ZINC00190496

 MMsINC code: MMs00088597
Type: Neutral
Formula: C11H8FN3O
SMILES:   Fc1ccc(NC(=O)c2nccnc2)cc1
InChI:   InChI=1/C11H8FN3O/c12-8-1-3-9(4-2-8)15-11(16)10-7-13-5-6-14-10/h1-7H,(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.0662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.203 g/mol  logS: -1.28649  SlogP: 1.868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0169684  Sterimol/B1: 2.097  Sterimol/B2: 2.76828  Sterimol/B3: 2.98072
  Sterimol/B4: 4.72223  Sterimol/L: 14.4528 
 
 Surface and Volume Properties
  Accessible surface: 407.375  Positive charged surface: 260.461  Negative charged surface: 146.914  Volume: 192.75
  Hydrophobic surface: 331.583  Hydrophilic surface: 75.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.