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ASINEX-ZINC03899708

 MMsINC code: MMs00292844
Type: Tautomer
Formula: C17H12FN3
SMILES:   Fc1cc(ccc1)\C=C(\C#N)/c1[nH]c2c(n1)cc(cc2)C
InChI:   InChI=1/C17H12FN3/c1-11-5-6-15-16(7-11)21-17(20-15)13(10-19)8-12-3-2-4-14(18)9-12/h2-9H,1H3,(H,20,21)/b13-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.8565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.302 g/mol  logS: -5.03954  SlogP: 4.0746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0130816  Sterimol/B1: 2.54085  Sterimol/B2: 2.62144  Sterimol/B3: 2.84374
  Sterimol/B4: 6.05477  Sterimol/L: 16.9519 
 
 Surface and Volume Properties
  Accessible surface: 510.429  Positive charged surface: 265.638  Negative charged surface: 244.791  Volume: 265.875
  Hydrophobic surface: 419.527  Hydrophilic surface: 90.902
 
 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:


MMs00292843
ASINEX-ZINC03899708