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PUBCHEM-ZINC02567106

 MMsINC code: MMs02902165
Type: Neutral
Formula: C16H10ClF3N4O3
SMILES:   Clc1ccccc1-c1noc(-c2cnc(nc2C(F)(F)F)N)c1C(OC)=O
InChI:   InChI=1/C16H10ClF3N4O3/c1-26-14(25)10-11(7-4-2-3-5-9(7)17)24-27-12(10)8-6-22-15(21)23-13(8)16(18,19)20/h2-6H,1H3,(H2,21,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.6573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.728 g/mol  logS: -6.37256  SlogP: 4.1511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0792317  Sterimol/B1: 2.18069  Sterimol/B2: 3.60065  Sterimol/B3: 4.57918
  Sterimol/B4: 8.61289  Sterimol/L: 16.2072 
 
 Surface and Volume Properties
  Accessible surface: 572.141  Positive charged surface: 283.158  Negative charged surface: 288.983  Volume: 306.75
  Hydrophobic surface: 330.108  Hydrophilic surface: 242.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.