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MAYBRIDGE-ZINC00124712

 MMsINC code: MMs02136009
Type: Neutral
Formula: C9H8F3N3
SMILES:   FC(F)(F)C1=Nc2n(nc(c2)C)C(=C1)C
InChI:   InChI=1/C9H8F3N3/c1-5-3-8-13-7(9(10,11)12)4-6(2)15(8)14-5/h3-4H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.6765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.178 g/mol  logS: -2.60578  SlogP: 3.12062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0357006  Sterimol/B1: 2.6373  Sterimol/B2: 2.63999  Sterimol/B3: 3.99717
  Sterimol/B4: 5.07792  Sterimol/L: 11.4885 
 
 Surface and Volume Properties
  Accessible surface: 389.602  Positive charged surface: 166.298  Negative charged surface: 223.304  Volume: 177
  Hydrophobic surface: 251.575  Hydrophilic surface: 138.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.