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CHEMBLOCK-ZINC00079563

 MMsINC code: MMs00494532
Type: Tautomer
Formula: C17H13FN2O3
SMILES:   Fc1ccc(cc1)C1N(C(=O)C(=O)C1C(=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/h2-9,14-15H,1H3/t14-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.6389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.3 g/mol  logS: -2.8611  SlogP: 2.1784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173233  Sterimol/B1: 3.2055  Sterimol/B2: 4.50591  Sterimol/B3: 4.82367
  Sterimol/B4: 6.40343  Sterimol/L: 12.7166 
 
 Surface and Volume Properties
  Accessible surface: 483.342  Positive charged surface: 266.403  Negative charged surface: 216.94  Volume: 275.125
  Hydrophobic surface: 366.565  Hydrophilic surface: 116.777
 
 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:


MMs00494530
CHEMBLOCK-ZINC00079563