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ASINEX-ZINC00416455

 MMsINC code: MMs00131563
Type: Neutral
Formula: C18H18FN5O
SMILES:   Fc1ccc(cc1)-c1nn(nn1)CC(=O)Nc1ccc(cc1)C(C)C
InChI:   InChI=1/C18H18FN5O/c1-12(2)13-5-9-16(10-6-13)20-17(25)11-24-22-18(21-23-24)14-3-7-15(19)8-4-14/h3-10,12H,11H2,1-2H3,(H,20,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.374 g/mol  logS: -5.7109  SlogP: 3.5077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0536816  Sterimol/B1: 3.06256  Sterimol/B2: 4.08297  Sterimol/B3: 4.41861
  Sterimol/B4: 5.24042  Sterimol/L: 19.3207 
 
 Surface and Volume Properties
  Accessible surface: 617.352  Positive charged surface: 350.561  Negative charged surface: 266.791  Volume: 319.875
  Hydrophobic surface: 474.383  Hydrophilic surface: 142.969
 
 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.