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PUBCHEM-ZINC05586847

 MMsINC code: MMs03314750
Type: Neutral
Formula: C17H13ClF3N5O
SMILES:   Clc1nc(nc(n1)Nc1ccc(OC)cc1)Nc1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C17H13ClF3N5O/c1-27-13-7-5-11(6-8-13)22-15-24-14(18)25-16(26-15)23-12-4-2-3-10(9-12)17(19,20)21/h2-9H,1H3,(H2,22,23,24,25,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.772 g/mol  logS: -7.33728  SlogP: 5.3511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427525  Sterimol/B1: 2.49488  Sterimol/B2: 2.90192  Sterimol/B3: 4.7661
  Sterimol/B4: 5.8742  Sterimol/L: 18.1323 
 
 Surface and Volume Properties
  Accessible surface: 611.1  Positive charged surface: 305.1  Negative charged surface: 306  Volume: 322.875
  Hydrophobic surface: 408.79  Hydrophilic surface: 202.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.