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MAYBRIDGE-ZINC04394634

 MMsINC code: MMs02174686
Type: Neutral
Formula: C16H13F6N3O3
SMILES:   FC(F)(F)c1cc(cc(N\N=C(\C)/c2onc(c2)C(OCC)=O)c1)C(F)(F)F
InChI:   InChI=1/C16H13F6N3O3/c1-3-27-14(26)12-7-13(28-25-12)8(2)23-24-11-5-9(15(17,18)19)4-10(6-11)16(20,21)22/h4-7,24H,3H2,1-2H3/b23-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.6 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.286 g/mol  logS: -5.0873  SlogP: 5.348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0103098  Sterimol/B1: 2.63872  Sterimol/B2: 2.81282  Sterimol/B3: 4.89387
  Sterimol/B4: 6.1818  Sterimol/L: 19.4239 
 
 Surface and Volume Properties
  Accessible surface: 629.2  Positive charged surface: 256.038  Negative charged surface: 373.163  Volume: 311.375
  Hydrophobic surface: 300.457  Hydrophilic surface: 328.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.