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OAKWOOD-ZINC00478780

 MMsINC code: MMs02543006
Type: Neutral
Formula: C9H5F3N4
SMILES:   FC(F)(F)C=1n2ncc(c2N=C(C=1)C)C#N
InChI:   InChI=1/C9H5F3N4/c1-5-2-7(9(10,11)12)16-8(15-5)6(3-13)4-14-16/h2,4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.8118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.161 g/mol  logS: -2.64332  SlogP: 2.68388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406145  Sterimol/B1: 2.63772  Sterimol/B2: 2.63961  Sterimol/B3: 2.66028
  Sterimol/B4: 6.89792  Sterimol/L: 10.3941 
 
 Surface and Volume Properties
  Accessible surface: 388.598  Positive charged surface: 169.413  Negative charged surface: 219.185  Volume: 176.25
  Hydrophobic surface: 180.183  Hydrophilic surface: 208.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.