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CHEMDIV-ZINC06743608

 MMsINC code: MMs01008344
Type: Neutral
Formula: C20H15FN4O
SMILES:   Fc1ccc(cc1)C1=NC(=Nc2cc(OC)ccc2N1)c1cccnc1
InChI:   InChI=1/C20H15FN4O/c1-26-16-8-9-17-18(11-16)24-20(14-3-2-10-22-12-14)25-19(23-17)13-4-6-15(21)7-5-13/h2-12H,1H3,(H,23,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.365 g/mol  logS: -4.9652  SlogP: 4.1799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621744  Sterimol/B1: 2.54653  Sterimol/B2: 4.17084  Sterimol/B3: 6.1994
  Sterimol/B4: 8.48327  Sterimol/L: 14.936 
 
 Surface and Volume Properties
  Accessible surface: 584.562  Positive charged surface: 374.536  Negative charged surface: 210.025  Volume: 322.25
  Hydrophobic surface: 521.416  Hydrophilic surface: 63.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.