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KEYORGANICS-ZINC01396726

 MMsINC code: MMs02103608
Type: Neutral
Formula: C13H10Cl2F3N3O
SMILES:   Clc1cc(Oc2nc(nc(c2)C(F)(F)F)NCC)cc(Cl)c1
InChI:   InChI=1/C13H10Cl2F3N3O/c1-2-19-12-20-10(13(16,17)18)6-11(21-12)22-9-4-7(14)3-8(15)5-9/h3-6H,2H2,1H3,(H,19,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.4643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.143 g/mol  logS: -5.78517  SlogP: 5.3378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126155  Sterimol/B1: 1.969  Sterimol/B2: 4.29295  Sterimol/B3: 4.83325
  Sterimol/B4: 8.42141  Sterimol/L: 13.4501 
 
 Surface and Volume Properties
  Accessible surface: 539.784  Positive charged surface: 208.698  Negative charged surface: 331.086  Volume: 272
  Hydrophobic surface: 356.677  Hydrophilic surface: 183.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.