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CHEMDIV-ZINC02714281

 MMsINC code: MMs00885330
Type: Neutral
Formula: C25H19FN4
SMILES:   Fc1cc(Nc2ncnc3n(cc(c23)-c2ccccc2)-c2cc(ccc2)C)ccc1
InChI:   InChI=1/C25H19FN4/c1-17-7-5-12-21(13-17)30-15-22(18-8-3-2-4-9-18)23-24(27-16-28-25(23)30)29-20-11-6-10-19(26)14-20/h2-16H,1H3,(H,27,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.84 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.453 g/mol  logS: -8.65943  SlogP: 6.27862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0610739  Sterimol/B1: 2.35785  Sterimol/B2: 5.11441  Sterimol/B3: 5.78262
  Sterimol/B4: 6.58695  Sterimol/L: 17.6988 
 
 Surface and Volume Properties
  Accessible surface: 663.148  Positive charged surface: 377.936  Negative charged surface: 280.454  Volume: 381.625
  Hydrophobic surface: 605.828  Hydrophilic surface: 57.32
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.