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IBS-ZINC02404877

 MMsINC code: MMs01853158
Type: Neutral
Formula: C17H13FN4
SMILES:   Fc1ccc(Nc2ncnc3c2[nH]c2c3cc(cc2)C)cc1
InChI:   InChI=1/C17H13FN4/c1-10-2-7-14-13(8-10)15-16(22-14)17(20-9-19-15)21-12-5-3-11(18)4-6-12/h2-9,22H,1H3,(H,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.7762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.317 g/mol  logS: -5.0936  SlogP: 4.30222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0133866  Sterimol/B1: 2.52762  Sterimol/B2: 2.80052  Sterimol/B3: 4.27995
  Sterimol/B4: 5.01167  Sterimol/L: 17.3496 
 
 Surface and Volume Properties
  Accessible surface: 518.555  Positive charged surface: 302.478  Negative charged surface: 210.744  Volume: 270.875
  Hydrophobic surface: 424.745  Hydrophilic surface: 93.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.