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IFLAB-ZINC04272449

 MMsINC code: MMs02033137
Type: Neutral
Formula: C20H18FN7O
SMILES:   Fc1ccccc1C(=O)NCCc1n2N=C(NCc3cccnc3)C=Cc2nn1
InChI:   InChI=1/C20H18FN7O/c21-16-6-2-1-5-15(16)20(29)23-11-9-19-26-25-18-8-7-17(27-28(18)19)24-13-14-4-3-10-22-12-14/h1-8,10,12H,9,11,13H2,(H,23,29)(H,24,27)

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Potential Energy
Epot(MMFF94)=63.0728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.41 g/mol  logS: -3.32875  SlogP: 2.02927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0666783  Sterimol/B1: 2.5268  Sterimol/B2: 4.55939  Sterimol/B3: 5.48213
  Sterimol/B4: 8.66077  Sterimol/L: 17.0688 
 
 Surface and Volume Properties
  Accessible surface: 678.216  Positive charged surface: 411.494  Negative charged surface: 266.722  Volume: 356.625
  Hydrophobic surface: 543.433  Hydrophilic surface: 134.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.