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IBS-ZINC00542088

 MMsINC code: MMs01751211
Type: Neutral
Formula: C18H15FN4O
SMILES:   Fc1ccc(cc1)CNc1ncnc2c1[nH]c1c2cc(OC)cc1
InChI:   InChI=1/C18H15FN4O/c1-24-13-6-7-15-14(8-13)16-17(23-15)18(22-10-21-16)20-9-11-2-4-12(19)5-3-11/h2-8,10,23H,9H2,1H3,(H,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.7701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.343 g/mol  logS: -4.6141  SlogP: 4.1373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342852  Sterimol/B1: 3.14683  Sterimol/B2: 3.61877  Sterimol/B3: 3.62053
  Sterimol/B4: 7.05019  Sterimol/L: 18.5122 
 
 Surface and Volume Properties
  Accessible surface: 574.594  Positive charged surface: 369.031  Negative charged surface: 199.052  Volume: 297.25
  Hydrophobic surface: 460.841  Hydrophilic surface: 113.753
 
 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.