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MAYBRIDGE-ZINC00156471

 MMsINC code: MMs02143145
Type: Neutral
Formula: C16H13FN4O
SMILES:   Fc1ccc(NC(=O)Nc2c3cc(nnc3ccc2)C)cc1
InChI:   InChI=1/C16H13FN4O/c1-10-9-13-14(3-2-4-15(13)21-20-10)19-16(22)18-12-7-5-11(17)6-8-12/h2-9H,1H3,(H2,18,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.4794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.305 g/mol  logS: -4.44178  SlogP: 3.72132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399689  Sterimol/B1: 2.17247  Sterimol/B2: 3.092  Sterimol/B3: 3.64543
  Sterimol/B4: 8.12981  Sterimol/L: 16.0972 
 
 Surface and Volume Properties
  Accessible surface: 519.522  Positive charged surface: 273.837  Negative charged surface: 240.666  Volume: 269
  Hydrophobic surface: 421.147  Hydrophilic surface: 98.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.