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CHEMBLOCK-ZINC01435464

 MMsINC code: MMs00525024
Type: Neutral
Formula: C21H13N3O5
SMILES:   O=C1N(C(=O)c2c1cc(cc2)C(=O)Nc1cc(ccc1)C(O)=O)c1ncccc1
InChI:   InChI=1/C21H13N3O5/c25-18(23-14-5-3-4-13(10-14)21(28)29)12-7-8-15-16(11-12)20(27)24(19(15)26)17-6-1-2-9-22-17/h1-11H,(H,23,25)(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.8108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.351 g/mol  logS: -4.7511  SlogP: 2.8327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00835514  Sterimol/B1: 2.56441  Sterimol/B2: 2.89554  Sterimol/B3: 4.41066
  Sterimol/B4: 4.97635  Sterimol/L: 20.0949 
 
 Surface and Volume Properties
  Accessible surface: 618.868  Positive charged surface: 339.173  Negative charged surface: 279.695  Volume: 335.125
  Hydrophobic surface: 395.677  Hydrophilic surface: 223.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs00525025
CHEMBLOCK-ZINC01435464