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CHEMBRIDGE-ZINC02055603

 MMsINC code: MMs00701033
Type: Neutral
Formula: C20H10ClF6N5O
SMILES:   Clc1ccc(cc1NC(=O)c1nc2n(n1)C(=CC(=N2)c1ccccc1)C(F)(F)F)C(F)(
F)F
InChI:   InChI=1/C20H10ClF6N5O/c21-12-7-6-11(19(22,23)24)8-14(12)28-17(33)16-30-18-29-13(10-4-2-1-3-5-10)9-15(20(25,26)27)32(18)31-16/h1-9H,(H,28,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.775 g/mol  logS: -8.09852  SlogP: 6.4716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0131752  Sterimol/B1: 2.92773  Sterimol/B2: 3.58401  Sterimol/B3: 3.62834
  Sterimol/B4: 7.52677  Sterimol/L: 19.6603 
 
 Surface and Volume Properties
  Accessible surface: 676.358  Positive charged surface: 213.727  Negative charged surface: 462.631  Volume: 361.5
  Hydrophobic surface: 366.353  Hydrophilic surface: 310.005
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.