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IBS-ZINC02235675

 MMsINC code: MMs01811627
Type: Neutral
Formula: C20H14FN5O2
SMILES:   Fc1ccc(-n2nc(c3c2nc(N)c(C#N)c3-c2cc(O)c(O)cc2)C)cc1
InChI:   InChI=1/C20H14FN5O2/c1-10-17-18(11-2-7-15(27)16(28)8-11)14(9-22)19(23)24-20(17)26(25-10)13-5-3-12(21)4-6-13/h2-8,27-28H,1H3,(H2,23,24)

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Potential Energy
Epot(MMFF94)=113.146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.363 g/mol  logS: -6.05831  SlogP: 3.4001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062579  Sterimol/B1: 2.43315  Sterimol/B2: 3.58756  Sterimol/B3: 4.04725
  Sterimol/B4: 8.3911  Sterimol/L: 17.4975 
 
 Surface and Volume Properties
  Accessible surface: 591.369  Positive charged surface: 327.319  Negative charged surface: 259.315  Volume: 331.5
  Hydrophobic surface: 355.961  Hydrophilic surface: 235.408
 
 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.