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ASINEX-ZINC00312265

 MMsINC code: MMs00116338
Type: Neutral
Formula: C17H14F3N3O
SMILES:   FC(F)(F)c1cc(N2N=C(\N=C\c3ccccc3O)CC2)ccc1
InChI:   InChI=1/C17H14F3N3O/c18-17(19,20)13-5-3-6-14(10-13)23-9-8-16(22-23)21-11-12-4-1-2-7-15(12)24/h1-7,10-11,24H,8-9H2/b21-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.7448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.313 g/mol  logS: -4.28993  SlogP: 4.3652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0102826  Sterimol/B1: 2.57088  Sterimol/B2: 2.70505  Sterimol/B3: 2.84483
  Sterimol/B4: 7.06662  Sterimol/L: 16.6178 
 
 Surface and Volume Properties
  Accessible surface: 568.418  Positive charged surface: 301.579  Negative charged surface: 266.839  Volume: 291
  Hydrophobic surface: 382.859  Hydrophilic surface: 185.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.