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IBS-ZINC05033420

 MMsINC code: MMs01916592
Type: Neutral
Formula: C18H17FN6O3
SMILES:   Fc1ccccc1Nc1nc(nc(N)c1[N+](=O)[O-])Nc1ccc(OCC)cc1
InChI:   InChI=1/C18H17FN6O3/c1-2-28-12-9-7-11(8-10-12)21-18-23-16(20)15(25(26)27)17(24-18)22-14-6-4-3-5-13(14)19/h3-10H,2H2,1H3,(H4,20,21,22,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.62 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.371 g/mol  logS: -5.93632  SlogP: 3.992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201528  Sterimol/B1: 2.97678  Sterimol/B2: 3.06116  Sterimol/B3: 5.16129
  Sterimol/B4: 6.35563  Sterimol/L: 19.0281 
 
 Surface and Volume Properties
  Accessible surface: 633.389  Positive charged surface: 357.436  Negative charged surface: 275.953  Volume: 334.875
  Hydrophobic surface: 415.866  Hydrophilic surface: 217.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.