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CHEMBLOCK-ZINC00079563

 MMsINC code: MMs00494534
Type: Tautomer
Formula: C17H13FN2O3
SMILES:   Fc1ccc(cc1)C\1N(C(=O)C(=O)/C/1=C(/O)\C)c1cccnc1
InChI:   InChI=1/C17H13FN2O3/c1-10(21)14-15(11-4-6-12(18)7-5-11)20(17(23)16(14)22)13-3-2-8-19-9-13/h2-9,15,21H,1H3/b14-10-/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.3 g/mol  logS: -2.96276  SlogP: 2.8052  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.191781  Sterimol/B1: 2.51541  Sterimol/B2: 4.8587  Sterimol/B3: 5.58269
  Sterimol/B4: 6.43766  Sterimol/L: 12.7977 
 
 Surface and Volume Properties
  Accessible surface: 493.592  Positive charged surface: 271.006  Negative charged surface: 222.586  Volume: 276.125
  Hydrophobic surface: 360.795  Hydrophilic surface: 132.797
 
 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:


MMs00494530
CHEMBLOCK-ZINC00079563