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MAYBRIDGE-ZINC00169806

 MMsINC code: MMs02145773
Type: Neutral
Formula: C17H13F3N4O
SMILES:   FC(F)(F)c1nc2c(cccc2)c(NNC(=O)Nc2ccccc2)c1
InChI:   InChI=1/C17H13F3N4O/c18-17(19,20)15-10-14(12-8-4-5-9-13(12)22-15)23-24-16(25)21-11-6-2-1-3-7-11/h1-10H,(H,22,23)(H2,21,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.312 g/mol  logS: -4.74735  SlogP: 4.7137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0163178  Sterimol/B1: 2.67972  Sterimol/B2: 3.13548  Sterimol/B3: 5.40658
  Sterimol/B4: 5.71184  Sterimol/L: 16.4103 
 
 Surface and Volume Properties
  Accessible surface: 557.483  Positive charged surface: 247.279  Negative charged surface: 306.028  Volume: 292.375
  Hydrophobic surface: 365.785  Hydrophilic surface: 191.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.