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PUBCHEM-ZINC02770789

 MMsINC code: MMs02921313
Type: Neutral
Formula: C15H13F3N4
SMILES:   FC(F)(F)C1n2ncc(c2NC(C1)c1ccc(cc1)C)C#N
InChI:   InChI=1/C15H13F3N4/c1-9-2-4-10(5-3-9)12-6-13(15(16,17)18)22-14(21-12)11(7-19)8-20-22/h2-5,8,12-13,21H,6H2,1H3/t12-,13+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.4744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.291 g/mol  logS: -3.849  SlogP: 4.3344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0898093  Sterimol/B1: 3.16266  Sterimol/B2: 4.05134  Sterimol/B3: 5.43418
  Sterimol/B4: 6.23044  Sterimol/L: 14.3635 
 
 Surface and Volume Properties
  Accessible surface: 511.249  Positive charged surface: 264.481  Negative charged surface: 246.768  Volume: 266.375
  Hydrophobic surface: 316.2  Hydrophilic surface: 195.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.