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CHEMBRIDGE-ZINC02841673

 MMsINC code: MMs00724633
Type: Neutral
Formula: C18H12F3N5O2
SMILES:   FC(F)(F)c1n[nH]c(c1-c1nncn1-c1ccccc1)-c1ccc(O)cc1O
InChI:   InChI=1/C18H12F3N5O2/c19-18(20,21)16-14(15(23-24-16)12-7-6-11(27)8-13(12)28)17-25-22-9-26(17)10-4-2-1-3-5-10/h1-9,27-28H,(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.321 g/mol  logS: -5.7037  SlogP: 4.0659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.236294  Sterimol/B1: 2.27909  Sterimol/B2: 3.29699  Sterimol/B3: 5.9028
  Sterimol/B4: 6.90108  Sterimol/L: 14.7044 
 
 Surface and Volume Properties
  Accessible surface: 550.656  Positive charged surface: 294.306  Negative charged surface: 256.35  Volume: 317.5
  Hydrophobic surface: 308.084  Hydrophilic surface: 242.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.