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IBS-ZINC00531522

 MMsINC code: MMs01747940
Type: Neutral
Formula: C12H10F5N3O3
SMILES:   FC(F)(OC(F)(F)F)C1(O)N(N=C(C1)C)C(=O)c1cccnc1
InChI:   InChI=1/C12H10F5N3O3/c1-7-5-10(22,11(13,14)23-12(15,16)17)20(19-7)9(21)8-3-2-4-18-6-8/h2-4,6,22H,5H2,1H3/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.8861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.22 g/mol  logS: -2.63735  SlogP: 2.961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115141  Sterimol/B1: 2.14028  Sterimol/B2: 3.3191  Sterimol/B3: 4.23329
  Sterimol/B4: 9.40935  Sterimol/L: 12.9325 
 
 Surface and Volume Properties
  Accessible surface: 487.504  Positive charged surface: 239.456  Negative charged surface: 248.048  Volume: 246.625
  Hydrophobic surface: 267.075  Hydrophilic surface: 220.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.