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PUBCHEM-ZINC02784646

 MMsINC code: MMs02925532
Type: Neutral
Formula: C9H8F4N4
SMILES:   FC(F)C1Nc2n(ncc2C#N)C(C1)C(F)F
InChI:   InChI=1/C9H8F4N4/c10-7(11)5-1-6(8(12)13)17-9(16-5)4(2-14)3-15-17/h3,5-8,16H,1H2/t5-,6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.1659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.183 g/mol  logS: -1.58041  SlogP: 2.94558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141818  Sterimol/B1: 3.13307  Sterimol/B2: 3.26656  Sterimol/B3: 3.95006
  Sterimol/B4: 5.42823  Sterimol/L: 10.7287 
 
 Surface and Volume Properties
  Accessible surface: 394.356  Positive charged surface: 188.754  Negative charged surface: 205.603  Volume: 189
  Hydrophobic surface: 143.685  Hydrophilic surface: 250.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.