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IBS-ZINC04736701

 MMsINC code: MMs01890953
Type: Neutral
Formula: C22H19FN4O
SMILES:   Fc1ccc(cc1)C1n2nc(nc2NC2=C1C(=O)CC(C2)c1ccccc1)C
InChI:   InChI=1/C22H19FN4O/c1-13-24-22-25-18-11-16(14-5-3-2-4-6-14)12-19(28)20(18)21(27(22)26-13)15-7-9-17(23)10-8-15/h2-10,16,21H,11-12H2,1H3,(H,24,25,26)/t16-,21+/m1/s1

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Potential Energy
Epot(MMFF94)=79.1533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.419 g/mol  logS: -5.00852  SlogP: 4.23682  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.108122  Sterimol/B1: 2.53423  Sterimol/B2: 3.81683  Sterimol/B3: 4.42254
  Sterimol/B4: 9.61396  Sterimol/L: 16.55 
 
 Surface and Volume Properties
  Accessible surface: 616.887  Positive charged surface: 350.999  Negative charged surface: 265.888  Volume: 348.125
  Hydrophobic surface: 513.754  Hydrophilic surface: 103.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.