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IBS-ZINC04140300

 MMsINC code: MMs01881754
Type: Neutral
Formula: C19H25FN6O
SMILES:   Fc1cnc(nc1N1CCOCC1)N\N=C/c1ccc(N(CC)CC)cc1
InChI:   InChI=1/C19H25FN6O/c1-3-25(4-2)16-7-5-15(6-8-16)13-22-24-19-21-14-17(20)18(23-19)26-9-11-27-12-10-26/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,21,23,24)/b22-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.448 g/mol  logS: -3.91847  SlogP: 2.7445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422735  Sterimol/B1: 2.33417  Sterimol/B2: 4.24988  Sterimol/B3: 4.98955
  Sterimol/B4: 6.51287  Sterimol/L: 17.4854 
 
 Surface and Volume Properties
  Accessible surface: 652.159  Positive charged surface: 496.381  Negative charged surface: 155.779  Volume: 359.25
  Hydrophobic surface: 492.243  Hydrophilic surface: 159.916
 
 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.