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CHEMBRIDGE-ZINC01184825

 MMsINC code: MMs00683300
Type: Neutral
Formula: C21H17F3N4O2
SMILES:   FC(F)(F)c1[nH]nc(c1-c1cn(nc1)-c1ccccc1)-c1cc(CC)c(O)cc1O
InChI:   InChI=1/C21H17F3N4O2/c1-2-12-8-15(17(30)9-16(12)29)19-18(20(27-26-19)21(22,23)24)13-10-25-28(11-13)14-6-4-3-5-7-14/h3-11,29-30H,2H2,1H3,(H,26,27)

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Potential Energy
Epot(MMFF94)=92.7398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.387 g/mol  logS: -5.95765  SlogP: 5.23327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142759  Sterimol/B1: 2.29343  Sterimol/B2: 2.42007  Sterimol/B3: 5.74787
  Sterimol/B4: 10.7043  Sterimol/L: 14.9976 
 
 Surface and Volume Properties
  Accessible surface: 640.321  Positive charged surface: 333.234  Negative charged surface: 305.223  Volume: 358.75
  Hydrophobic surface: 369.301  Hydrophilic surface: 271.02
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.