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PEAKDALE-ZINC01739467

 MMsINC code: MMs02614633
Type: Neutral
Formula: C19H17F3N4O
SMILES:   FC(F)(F)c1cc(ccc1)-c1nc(nc(NCCCO)c1)-c1cccnc1
InChI:   InChI=1/C19H17F3N4O/c20-19(21,22)15-6-1-4-13(10-15)16-11-17(24-8-3-9-27)26-18(25-16)14-5-2-7-23-12-14/h1-2,4-7,10-12,27H,3,8-9H2,(H,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.7183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.366 g/mol  logS: -5.27394  SlogP: 4.3302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0131416  Sterimol/B1: 2.20824  Sterimol/B2: 2.57166  Sterimol/B3: 3.12847
  Sterimol/B4: 12.0953  Sterimol/L: 16.0966 
 
 Surface and Volume Properties
  Accessible surface: 621.629  Positive charged surface: 354.878  Negative charged surface: 256.741  Volume: 331.75
  Hydrophobic surface: 391.541  Hydrophilic surface: 230.088
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.