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PUBCHEM-ZINC02766725

 MMsINC code: MMs02920349
Type: Neutral
Formula: C13H10Cl2F3N3
SMILES:   Clc1cc(ccc1Cl)C1Nc2n(ncc2)C(C1)C(F)(F)F
InChI:   InChI=1/C13H10Cl2F3N3/c14-8-2-1-7(5-9(8)15)10-6-11(13(16,17)18)21-12(20-10)3-4-19-21/h1-5,10-11,20H,6H2/t10-,11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.5119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.144 g/mol  logS: -4.49273  SlogP: 5.4611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.31748  Sterimol/B1: 3.39836  Sterimol/B2: 3.75742  Sterimol/B3: 4.84408
  Sterimol/B4: 5.55378  Sterimol/L: 11.9228 
 
 Surface and Volume Properties
  Accessible surface: 473.18  Positive charged surface: 194.166  Negative charged surface: 279.014  Volume: 256
  Hydrophobic surface: 343.654  Hydrophilic surface: 129.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.