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ASINEX-ZINC05000313

 MMsINC code: MMs00429332
Type: Neutral
Formula: C17H19FN4O
SMILES:   Fc1ccc(cc1)-c1c2n(nc1C)C(NCCCO)=CC(=N2)C
InChI:   InChI=1/C17H19FN4O/c1-11-10-15(19-8-3-9-23)22-17(20-11)16(12(2)21-22)13-4-6-14(18)7-5-13/h4-7,10,19,23H,3,8-9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.5083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.364 g/mol  logS: -4.06628  SlogP: 2.87402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374865  Sterimol/B1: 1.969  Sterimol/B2: 3.09212  Sterimol/B3: 3.6596
  Sterimol/B4: 9.13043  Sterimol/L: 18.5439 
 
 Surface and Volume Properties
  Accessible surface: 589.309  Positive charged surface: 383.765  Negative charged surface: 205.544  Volume: 301.125
  Hydrophobic surface: 491.658  Hydrophilic surface: 97.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.