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CHEMBLOCK-ZINC04576427

 MMsINC code: MMs00558196
Type: Neutral
Formula: C17H12F2N3+
SMILES:   Fc1cc(F)ccc1\C=C(\C#N)/c1[nH+]c2c([nH]1)cc(cc2)C
InChI:   InChI=1/C17H11F2N3/c1-10-2-5-15-16(6-10)22-17(21-15)12(9-20)7-11-3-4-13(18)8-14(11)19/h2-8H,1H3,(H,21,22)/p+1/b12-7+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.3371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.3 g/mol  logS: -5.31013  SlogP: 3.6328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0263288  Sterimol/B1: 2.85041  Sterimol/B2: 3.20604  Sterimol/B3: 4.20666
  Sterimol/B4: 4.85308  Sterimol/L: 17.5205 
 
 Surface and Volume Properties
  Accessible surface: 533.814  Positive charged surface: 281.922  Negative charged surface: 251.892  Volume: 272.125
  Hydrophobic surface: 409.626  Hydrophilic surface: 124.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs00558197
CHEMBLOCK-ZINC04576427