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ASINEX-ZINC04241427

 MMsINC code: MMs00321343
Type: Neutral
Formula: C19H19FN4OS
SMILES:   s1c2CCCCc2c2c1ncnc2NCCNC(=O)c1cc(F)ccc1
InChI:   InChI=1/C19H19FN4OS/c20-13-5-3-4-12(10-13)18(25)22-9-8-21-17-16-14-6-1-2-7-15(14)26-19(16)24-11-23-17/h3-5,10-11H,1-2,6-9H2,(H,22,25)(H,21,23,24)

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Potential Energy
Epot(MMFF94)=64.6693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.452 g/mol  logS: -5.98465  SlogP: 3.55104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0113945  Sterimol/B1: 2.88252  Sterimol/B2: 3.0039  Sterimol/B3: 3.31826
  Sterimol/B4: 7.90319  Sterimol/L: 18.864 
 
 Surface and Volume Properties
  Accessible surface: 619.889  Positive charged surface: 385.407  Negative charged surface: 228.588  Volume: 337.5
  Hydrophobic surface: 497.103  Hydrophilic surface: 122.786
 
 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.