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PUBCHEM-ZINC06189072

 MMsINC code: MMs03589913
Type: Neutral
Formula: C19H12ClFN3O2+
SMILES:   Clc1cc2nccc(-[n+]3[nH]cc(c3)C(=O)c3cc(F)ccc3O)c2cc1
InChI:   InChI=1/C19H11ClFN3O2/c20-12-1-3-14-16(7-12)22-6-5-17(14)24-10-11(9-23-24)19(26)15-8-13(21)2-4-18(15)25/h1-10H,(H,25,26)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.775 g/mol  logS: -4.84307  SlogP: 3.5687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507448  Sterimol/B1: 3.21846  Sterimol/B2: 4.12945  Sterimol/B3: 4.28783
  Sterimol/B4: 6.05336  Sterimol/L: 16.9607 
 
 Surface and Volume Properties
  Accessible surface: 590.254  Positive charged surface: 292.508  Negative charged surface: 292.078  Volume: 314
  Hydrophobic surface: 456.035  Hydrophilic surface: 134.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.