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NCID-ZINC04430907

 MMsINC code: MMs02388708
Type: Neutral
Formula: C6H2ClF3N4
SMILES:   Clc1nc(nc2[nH]cnc12)C(F)(F)F
InChI:   InChI=1/C6H2ClF3N4/c7-3-2-4(12-1-11-2)14-5(13-3)6(8,9)10/h1H,(H,11,12,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.557 g/mol  logS: -3.40586  SlogP: 2.3366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300402  Sterimol/B1: 2.43175  Sterimol/B2: 2.768  Sterimol/B3: 3.21033
  Sterimol/B4: 5.76493  Sterimol/L: 10.6216 
 
 Surface and Volume Properties
  Accessible surface: 347.874  Positive charged surface: 134.992  Negative charged surface: 212.882  Volume: 147.125
  Hydrophobic surface: 147.87  Hydrophilic surface: 200.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.