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CHEMDIV-ZINC00721319

 MMsINC code: MMs00858163
Type: Neutral
Formula: C17H13F6N3+2
SMILES:   FC(F)(F)C1([NH+]=C(NC(=[NH+]1)c1ccccc1)c1ccccc1)C(F)(F)F
InChI:   InChI=1/C17H11F6N3/c18-16(19,20)15(17(21,22)23)25-13(11-7-3-1-4-8-11)24-14(26-15)12-9-5-2-6-10-12/h1-10H,(H,24,25,26)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.3 g/mol  logS: -6.19776  SlogP: 1.3051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136382  Sterimol/B1: 2.71097  Sterimol/B2: 3.19897  Sterimol/B3: 4.47624
  Sterimol/B4: 7.75334  Sterimol/L: 14.3542 
 
 Surface and Volume Properties
  Accessible surface: 551.069  Positive charged surface: 223.501  Negative charged surface: 327.567  Volume: 298.875
  Hydrophobic surface: 360.658  Hydrophilic surface: 190.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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


MMs00858164
CHEMDIV-ZINC00721319