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MAYBRIDGE-ZINC00112361

 MMsINC code: MMs02133687
Type: Neutral
Formula: C14H10F3N3O3
SMILES:   FC(F)(F)Oc1ccc(cc1)-c1nc(on1)-c1c(noc1C)C
InChI:   InChI=1/C14H10F3N3O3/c1-7-11(8(2)22-19-7)13-18-12(20-23-13)9-3-5-10(6-4-9)21-14(15,16)17/h3-6H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.246 g/mol  logS: -6.50003  SlogP: 4.32694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0110162  Sterimol/B1: 2.63766  Sterimol/B2: 2.63863  Sterimol/B3: 2.71388
  Sterimol/B4: 6.81553  Sterimol/L: 16.5406 
 
 Surface and Volume Properties
  Accessible surface: 516.082  Positive charged surface: 215.046  Negative charged surface: 301.036  Volume: 258.625
  Hydrophobic surface: 325.238  Hydrophilic surface: 190.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.