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IFLAB-ZINC04135804

 MMsINC code: MMs02020109
Type: Neutral
Formula: C19H13F3N4O2
SMILES:   FC(F)(F)c1[nH]nc(c1-c1cn(nc1)-c1ccccc1)-c1ccc(O)cc1O
InChI:   InChI=1/C19H13F3N4O2/c20-19(21,22)18-16(11-9-23-26(10-11)12-4-2-1-3-5-12)17(24-25-18)14-7-6-13(27)8-15(14)28/h1-10,27-28H,(H,24,25)

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Potential Energy
Epot(MMFF94)=85.8984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.333 g/mol  logS: -5.28196  SlogP: 4.6709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0885416  Sterimol/B1: 3.24432  Sterimol/B2: 4.28762  Sterimol/B3: 5.05109
  Sterimol/B4: 7.88311  Sterimol/L: 15.2136 
 
 Surface and Volume Properties
  Accessible surface: 583.017  Positive charged surface: 289.415  Negative charged surface: 292.383  Volume: 323.125
  Hydrophobic surface: 330.258  Hydrophilic surface: 252.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.