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PUBCHEM-ZINC06191302

 MMsINC code: MMs03591490
Type: Neutral
Formula: C24H13F5N3O2+
SMILES:   Fc1c(-[n+]2[nH]cc(c2-c2ccc(O)cc2O)-c2nc3c(cc2)cccc3)c(F)c(F)
c(F)c1F
InChI:   InChI=1/C24H12F5N3O2/c25-18-19(26)21(28)24(22(29)20(18)27)32-23(13-7-6-12(33)9-17(13)34)14(10-30-32)16-8-5-11-3-1-2-4-15(11)31-16/h1-10H,(H2,30,31,33,34)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.377 g/mol  logS: -7.6443  SlogP: 5.2803  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0998771  Sterimol/B1: 3.96005  Sterimol/B2: 4.10216  Sterimol/B3: 5.90344
  Sterimol/B4: 6.08123  Sterimol/L: 17.106 
 
 Surface and Volume Properties
  Accessible surface: 635.747  Positive charged surface: 289.189  Negative charged surface: 341.023  Volume: 377.5
  Hydrophobic surface: 497.209  Hydrophilic surface: 138.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.