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ASINEX-ZINC03946905

 MMsINC code: MMs00294640
Type: Tautomer
Formula: C16H10FN3
SMILES:   Fc1cc(ccc1)\C=C(\C#N)/c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C16H10FN3/c17-13-5-3-4-11(9-13)8-12(10-18)16-19-14-6-1-2-7-15(14)20-16/h1-9H,(H,19,20)/b12-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.0775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.275 g/mol  logS: -4.56562  SlogP: 3.76618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0122965  Sterimol/B1: 2.65884  Sterimol/B2: 2.66474  Sterimol/B3: 4.37717
  Sterimol/B4: 4.40025  Sterimol/L: 16.0707 
 
 Surface and Volume Properties
  Accessible surface: 484.515  Positive charged surface: 240.928  Negative charged surface: 243.587  Volume: 246.375
  Hydrophobic surface: 395.16  Hydrophilic surface: 89.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs00294639
ASINEX-ZINC03946905