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IFLAB-ZINC04942310

 MMsINC code: MMs02069451
Type: Tautomer
Formula: C19H20FN5
SMILES:   Fc1ccc(Nc2nc(N3CCN(CC3)C)c3c(n2)cccc3)cc1
InChI:   InChI=1/C19H20FN5/c1-24-10-12-25(13-11-24)18-16-4-2-3-5-17(16)22-19(23-18)21-15-8-6-14(20)7-9-15/h2-9H,10-13H2,1H3,(H,21,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.402 g/mol  logS: -4.93686  SlogP: 3.2643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0582343  Sterimol/B1: 3.06114  Sterimol/B2: 3.52186  Sterimol/B3: 3.71898
  Sterimol/B4: 8.25515  Sterimol/L: 17.1342 
 
 Surface and Volume Properties
  Accessible surface: 582.706  Positive charged surface: 410.952  Negative charged surface: 167.671  Volume: 322.125
  Hydrophobic surface: 524.937  Hydrophilic surface: 57.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs02069450
IFLAB-ZINC04942310