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ASINEX-ZINC00855938

 MMsINC code: MMs00194997
Type: Neutral
Formula: C17H16F3N5O
SMILES:   FC(F)(F)C=1n2nc(nc2N=C(C=1)c1ccccc1)C(=O)NC(CC)C
InChI:   InChI=1/C17H16F3N5O/c1-3-10(2)21-15(26)14-23-16-22-12(11-7-5-4-6-8-11)9-13(17(18,19)20)25(16)24-14/h4-10H,3H2,1-2H3,(H,21,26)/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.7956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.343 g/mol  logS: -5.34001  SlogP: 3.7639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409102  Sterimol/B1: 2.1047  Sterimol/B2: 3.7437  Sterimol/B3: 5.4894
  Sterimol/B4: 7.53964  Sterimol/L: 17.1739 
 
 Surface and Volume Properties
  Accessible surface: 606.572  Positive charged surface: 303.178  Negative charged surface: 303.393  Volume: 314.625
  Hydrophobic surface: 354.228  Hydrophilic surface: 252.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.