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ASINEX-ZINC00204962

 MMsINC code: MMs00091956
Type: Neutral
Formula: C9H8F3N3
SMILES:   FC(F)(F)C=1n2nc(cc2N=C(C=1)C)C
InChI:   InChI=1/C9H8F3N3/c1-5-3-7(9(10,11)12)15-8(13-5)4-6(2)14-15/h3-4H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.6987 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: 0.0359569  Sterimol/B1: 2.44118  Sterimol/B2: 2.63663  Sterimol/B3: 2.6397
  Sterimol/B4: 6.27246  Sterimol/L: 11.4874 
 
 Surface and Volume Properties
  Accessible surface: 387.099  Positive charged surface: 171.14  Negative charged surface: 215.96  Volume: 174.875
  Hydrophobic surface: 257.88  Hydrophilic surface: 129.219
 
 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.