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NANOSIN-ZINC01957416

 MMsINC code: MMs02200837
Type: Neutral
Formula: C22H21F3N4O4
SMILES:   FC(F)(F)c1n(ncc1C(=O)NNC(=C)c1cc(OC)c(OC)c(OC)c1)-c1ccccc1
InChI:   InChI=1/C22H21F3N4O4/c1-13(14-10-17(31-2)19(33-4)18(11-14)32-3)27-28-21(30)16-12-26-29(20(16)22(23,24)25)15-8-6-5-7-9-15/h5-12,27H,1H2,2-4H3,(H,28,30)

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Potential Energy
Epot(MMFF94)=164.809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.428 g/mol  logS: -5.0725  SlogP: 4.1337  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.012829  Sterimol/B1: 2.0219  Sterimol/B2: 2.4648  Sterimol/B3: 3.35544
  Sterimol/B4: 9.1385  Sterimol/L: 21.9189 
 
 Surface and Volume Properties
  Accessible surface: 728.901  Positive charged surface: 451.28  Negative charged surface: 277.621  Volume: 399.5
  Hydrophobic surface: 536.062  Hydrophilic surface: 192.839
 
 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.