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IBS-ZINC04995049

 MMsINC code: MMs01911019
Type: Neutral
Formula: C22H17FN4O
SMILES:   Fc1ccc(cc1)/C(=N/NC(=O)c1[nH]nc(c1)-c1cc2c(cc1)cccc2)/C
InChI:   InChI=1/C22H17FN4O/c1-14(15-8-10-19(23)11-9-15)24-27-22(28)21-13-20(25-26-21)18-7-6-16-4-2-3-5-17(16)12-18/h2-13H,1H3,(H,25,26)(H,27,28)/b24-14-

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Potential Energy
Epot(MMFF94)=115.923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.403 g/mol  logS: -7.00131  SlogP: 4.523  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0119163  Sterimol/B1: 2.57  Sterimol/B2: 2.70237  Sterimol/B3: 3.43474
  Sterimol/B4: 7.83805  Sterimol/L: 19.3897 
 
 Surface and Volume Properties
  Accessible surface: 639.92  Positive charged surface: 317.861  Negative charged surface: 310.944  Volume: 348.75
  Hydrophobic surface: 525.933  Hydrophilic surface: 113.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.