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IBS-ZINC02202834

 MMsINC code: MMs01801274
Type: Neutral
Formula: C21H15FN4O3
SMILES:   Fc1ccc(-n2nc(c3c2NC(=O)C(C#N)=C3c2cccc(OC)c2O)C)cc1
InChI:   InChI=1/C21H15FN4O3/c1-11-17-18(14-4-3-5-16(29-2)19(14)27)15(10-23)21(28)24-20(17)26(25-11)13-8-6-12(22)7-9-13/h3-9,27H,1-2H3,(H,24,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.374 g/mol  logS: -5.14161  SlogP: 3.12889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0681289  Sterimol/B1: 2.43835  Sterimol/B2: 3.78406  Sterimol/B3: 4.20987
  Sterimol/B4: 8.31957  Sterimol/L: 18.0467 
 
 Surface and Volume Properties
  Accessible surface: 606.581  Positive charged surface: 327.586  Negative charged surface: 278.995  Volume: 346.875
  Hydrophobic surface: 438.464  Hydrophilic surface: 168.117
 
 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.