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ASINEX-ZINC00813553

 MMsINC code: MMs00176933
Type: Tautomer
Formula: C14H11FN2O3
SMILES:   Fc1cc(ccc1)C1N(CC#N)C(=O)C(=O)C1C(=O)C
InChI:   InChI=1/C14H11FN2O3/c1-8(18)11-12(9-3-2-4-10(15)7-9)17(6-5-16)14(20)13(11)19/h2-4,7,11-12H,6H2,1H3/t11-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.5944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.251 g/mol  logS: -2.67275  SlogP: 1.10238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.304455  Sterimol/B1: 2.50121  Sterimol/B2: 3.65595  Sterimol/B3: 4.48955
  Sterimol/B4: 6.33765  Sterimol/L: 11.166 
 
 Surface and Volume Properties
  Accessible surface: 447.724  Positive charged surface: 215.403  Negative charged surface: 232.321  Volume: 241.125
  Hydrophobic surface: 263.595  Hydrophilic surface: 184.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00176931
ASINEX-ZINC00813553