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IBS-ZINC02327652

 MMsINC code: MMs01833473
Type: Neutral
Formula: C20H13FN4O3
SMILES:   Fc1ccc(-n2nc(c3c2NC(=O)C(C#N)=C3c2cc(O)c(O)cc2)C)cc1
InChI:   InChI=1/C20H13FN4O3/c1-10-17-18(11-2-7-15(26)16(27)8-11)14(9-22)20(28)23-19(17)25(24-10)13-5-3-12(21)4-6-13/h2-8,26-27H,1H3,(H,23,28)

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Potential Energy
Epot(MMFF94)=114.974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.347 g/mol  logS: -4.72928  SlogP: 2.82589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0597255  Sterimol/B1: 2.42108  Sterimol/B2: 3.51504  Sterimol/B3: 4.06664
  Sterimol/B4: 8.33328  Sterimol/L: 17.3319 
 
 Surface and Volume Properties
  Accessible surface: 581.858  Positive charged surface: 292.471  Negative charged surface: 289.387  Volume: 327.125
  Hydrophobic surface: 354.56  Hydrophilic surface: 227.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.