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CHEMDIV-ZINC00426661

 MMsINC code: MMs00851742
Type: Neutral
Formula: C14H10F3N5O
SMILES:   FC(F)(F)c1nc(nc(c1)-c1cc(OC)ccc1)-n1ncnc1
InChI:   InChI=1/C14H10F3N5O/c1-23-10-4-2-3-9(5-10)11-6-12(14(15,16)17)21-13(20-11)22-8-18-7-19-22/h2-8H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.7069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.262 g/mol  logS: -4.86088  SlogP: 3.0632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0108867  Sterimol/B1: 2.41157  Sterimol/B2: 2.82195  Sterimol/B3: 4.79853
  Sterimol/B4: 7.20937  Sterimol/L: 13.894 
 
 Surface and Volume Properties
  Accessible surface: 527.28  Positive charged surface: 291.252  Negative charged surface: 230.064  Volume: 262.5
  Hydrophobic surface: 305.189  Hydrophilic surface: 222.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.