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IFLAB-ZINC05255783

 MMsINC code: MMs02085567
Type: Neutral
Formula: C16H20ClF3N6
SMILES:   Clc1ccc(Nc2nc(nc(n2)NC(C)C)NC(C)C)cc1C(F)(F)F
InChI:   InChI=1/C16H20ClF3N6/c1-8(2)21-13-24-14(22-9(3)4)26-15(25-13)23-10-5-6-12(17)11(7-10)16(18,19)20/h5-9H,1-4H3,(H3,21,22,23,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-26.7936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.825 g/mol  logS: -6.56834  SlogP: 5.2395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0770902  Sterimol/B1: 2.68645  Sterimol/B2: 4.20913  Sterimol/B3: 5.08804
  Sterimol/B4: 7.54917  Sterimol/L: 16.1978 
 
 Surface and Volume Properties
  Accessible surface: 619.183  Positive charged surface: 345.461  Negative charged surface: 273.722  Volume: 336.375
  Hydrophobic surface: 348.077  Hydrophilic surface: 271.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.