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ASINEX-ZINC00851756

 MMsINC code: MMs00192868
Type: Neutral
Formula: C16H14F3N5O3
SMILES:   FC(F)(F)c1cc(NC(=O)Cn2c3c(nc2)N(C)C(=O)N(C)C3=O)ccc1
InChI:   InChI=1/C16H14F3N5O3/c1-22-13-12(14(26)23(2)15(22)27)24(8-20-13)7-11(25)21-10-5-3-4-9(6-10)16(17,18)19/h3-6,8H,7H2,1-2H3,(H,21,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.2831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.314 g/mol  logS: -3.74131  SlogP: 2.7603  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0972497  Sterimol/B1: 3.1823  Sterimol/B2: 4.23014  Sterimol/B3: 5.10361
  Sterimol/B4: 5.98755  Sterimol/L: 16.6617 
 
 Surface and Volume Properties
  Accessible surface: 586.492  Positive charged surface: 353.814  Negative charged surface: 232.678  Volume: 309.75
  Hydrophobic surface: 360.815  Hydrophilic surface: 225.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.