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MDPI-ZINC03851014

 MMsINC code: MMs02183065
Type: Neutral
Formula: C15H11N3O3
SMILES:   OC(=O)c1ccc(NC(=O)Nc2ccccc2C#N)cc1
InChI:   InChI=1/C15H11N3O3/c16-9-11-3-1-2-4-13(11)18-15(21)17-12-7-5-10(6-8-12)14(19)20/h1-8H,(H,19,20)(H2,17,18,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.6432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.271 g/mol  logS: -3.57238  SlogP: 2.90048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325866  Sterimol/B1: 2.69682  Sterimol/B2: 2.87859  Sterimol/B3: 3.52121
  Sterimol/B4: 6.41117  Sterimol/L: 16.0057 
 
 Surface and Volume Properties
  Accessible surface: 511.443  Positive charged surface: 273.683  Negative charged surface: 237.76  Volume: 254
  Hydrophobic surface: 292.165  Hydrophilic surface: 219.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules


MMs02183066
MDPI-ZINC03851014