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PUBCHEM-ZINC00582767

 MMsINC code: MMs02710142
Type: Neutral
Formula: C17H15N3O4
SMILES:   OC(=O)c1ccc(cc1)\C=N\NC(=O)c1cc(NC(=O)C)ccc1
InChI:   InChI=1/C17H15N3O4/c1-11(21)19-15-4-2-3-14(9-15)16(22)20-18-10-12-5-7-13(8-6-12)17(23)24/h2-10H,1H3,(H,19,21)(H,20,22)(H,23,24)/b18-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.9415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.324 g/mol  logS: -3.717  SlogP: 2.1071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00338802  Sterimol/B1: 2.14117  Sterimol/B2: 2.39862  Sterimol/B3: 2.58739
  Sterimol/B4: 7.73172  Sterimol/L: 19.7962 
 
 Surface and Volume Properties
  Accessible surface: 587.976  Positive charged surface: 332.777  Negative charged surface: 255.199  Volume: 298.375
  Hydrophobic surface: 364.259  Hydrophilic surface: 223.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs02710143
PUBCHEM-ZINC00582767