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IBS-ZINC05024364

 MMsINC code: MMs01912244
Type: Tautomer
Formula: C16H20FN5
SMILES:   Fc1cc2c3ncnc(NCCN(CC)CC)c3[nH]c2cc1
InChI:   InChI=1/C16H20FN5/c1-3-22(4-2)8-7-18-16-15-14(19-10-20-16)12-9-11(17)5-6-13(12)21-15/h5-6,9-10,21H,3-4,7-8H2,1-2H3,(H,18,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.6495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.369 g/mol  logS: -3.34813  SlogP: 3.0039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389324  Sterimol/B1: 2.797  Sterimol/B2: 3.88305  Sterimol/B3: 4.44538
  Sterimol/B4: 5.74691  Sterimol/L: 17.5191 
 
 Surface and Volume Properties
  Accessible surface: 567.836  Positive charged surface: 388.328  Negative charged surface: 174.377  Volume: 292.375
  Hydrophobic surface: 418.461  Hydrophilic surface: 149.375
 
 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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Parent related molecule:


MMs01912243
IBS-ZINC05024364