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ASINEX-ZINC05000321

 MMsINC code: MMs00429342
Type: Neutral
Formula: C17H19FN4O
SMILES:   Fc1ccc(cc1)-c1c2n(nc1CC)C(NCCO)=CC(=N2)C
InChI:   InChI=1/C17H19FN4O/c1-3-14-16(12-4-6-13(18)7-5-12)17-20-11(2)10-15(19-8-9-23)22(17)21-14/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)=101.314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.364 g/mol  logS: -4.06628  SlogP: 2.73787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580134  Sterimol/B1: 2.3553  Sterimol/B2: 2.56567  Sterimol/B3: 3.99491
  Sterimol/B4: 9.28542  Sterimol/L: 16.3043 
 
 Surface and Volume Properties
  Accessible surface: 577.481  Positive charged surface: 383.123  Negative charged surface: 194.358  Volume: 301.5
  Hydrophobic surface: 463.511  Hydrophilic surface: 113.97
 
 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.