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ASINEX-ZINC03902140

 MMsINC code: MMs00293699
Type: Tautomer
Formula: C17H12FN3
SMILES:   Fc1ccc(cc1)\C=C(\C#N)/c1[nH]c2c(n1)cc(cc2)C
InChI:   InChI=1/C17H12FN3/c1-11-2-7-15-16(8-11)21-17(20-15)13(10-19)9-12-3-5-14(18)6-4-12/h2-9H,1H3,(H,20,21)/b13-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.0794 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: 0.0127021  Sterimol/B1: 2.54021  Sterimol/B2: 2.58845  Sterimol/B3: 2.8127
  Sterimol/B4: 6.08255  Sterimol/L: 17.229 
 
 Surface and Volume Properties
  Accessible surface: 510.816  Positive charged surface: 266.569  Negative charged surface: 244.247  Volume: 264.125
  Hydrophobic surface: 419.909  Hydrophilic surface: 90.907
 
 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:


MMs00293698
ASINEX-ZINC03902140