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ENAMINE-ZINC05831317

 MMsINC code: MMs01641942
Type: Neutral
Formula: C19H15F3N4O3
SMILES:   FC(F)(F)c1cc(NC(=O)c2cc(NC(=O)C3=NNC(=O)CC3)ccc2)ccc1
InChI:   InChI=1/C19H15F3N4O3/c20-19(21,22)12-4-2-6-14(10-12)23-17(28)11-3-1-5-13(9-11)24-18(29)15-7-8-16(27)26-25-15/h1-6,9-10H,7-8H2,(H,23,28)(H,24,29)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.348 g/mol  logS: -5.2368  SlogP: 3.4737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215773  Sterimol/B1: 2.52387  Sterimol/B2: 2.61199  Sterimol/B3: 3.67324
  Sterimol/B4: 9.05642  Sterimol/L: 18.9289 
 
 Surface and Volume Properties
  Accessible surface: 639.226  Positive charged surface: 307.206  Negative charged surface: 332.02  Volume: 337.5
  Hydrophobic surface: 352.469  Hydrophilic surface: 286.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.