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ASINEX-ZINC00813547

 MMsINC code: MMs00176913
Type: Tautomer
Formula: C14H11FN2O3
SMILES:   Fc1ccc(cc1)C\1N(CC#N)C(=O)C(=O)/C/1=C(\O)/C
InChI:   InChI=1/C14H11FN2O3/c1-8(18)11-12(9-2-4-10(15)5-3-9)17(7-6-16)14(20)13(11)19/h2-5,12,18H,7H2,1H3/b11-8+/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.1882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.251 g/mol  logS: -2.77441  SlogP: 1.72918  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.238673  Sterimol/B1: 3.26162  Sterimol/B2: 3.35622  Sterimol/B3: 3.97059
  Sterimol/B4: 6.52809  Sterimol/L: 11.1998 
 
 Surface and Volume Properties
  Accessible surface: 441.24  Positive charged surface: 222.288  Negative charged surface: 218.952  Volume: 237.75
  Hydrophobic surface: 275.066  Hydrophilic surface: 166.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00176909
ASINEX-ZINC00813547