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ASINEX-ZINC00866706

 MMsINC code: MMs00199911
Type: Neutral
Formula: C17H14F3N5O2
SMILES:   FC(F)(F)C1n2ncc(c2NC(C1)c1occc1)C(=O)Nc1cccnc1
InChI:   InChI=1/C17H14F3N5O2/c18-17(19,20)14-7-12(13-4-2-6-27-13)24-15-11(9-22-25(14)15)16(26)23-10-3-1-5-21-8-10/h1-6,8-9,12,14,24H,7H2,(H,23,26)/t12-,14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.326 g/mol  logS: -3.48757  SlogP: 4.3946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125814  Sterimol/B1: 2.52903  Sterimol/B2: 4.88551  Sterimol/B3: 5.48883
  Sterimol/B4: 5.6752  Sterimol/L: 15.6584 
 
 Surface and Volume Properties
  Accessible surface: 575.882  Positive charged surface: 327.317  Negative charged surface: 248.565  Volume: 309
  Hydrophobic surface: 401.157  Hydrophilic surface: 174.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.