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IBS-ZINC05450933

 MMsINC code: MMs01947683
Type: Neutral
Formula: C18H15N3O5
SMILES:   O=C1N(CC(=O)NC(C(O)=O)c2ccccc2)C(=O)Nc2c1cccc2
InChI:   InChI=1/C18H15N3O5/c22-14(20-15(17(24)25)11-6-2-1-3-7-11)10-21-16(23)12-8-4-5-9-13(12)19-18(21)26/h1-9,15H,10H2,(H,19,26)(H,20,22)(H,24,25)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.9989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.334 g/mol  logS: -3.76822  SlogP: 1.7119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0708164  Sterimol/B1: 3.04125  Sterimol/B2: 3.3686  Sterimol/B3: 4.28527
  Sterimol/B4: 5.82992  Sterimol/L: 17.8699 
 
 Surface and Volume Properties
  Accessible surface: 589.007  Positive charged surface: 321.447  Negative charged surface: 267.559  Volume: 310.75
  Hydrophobic surface: 380.867  Hydrophilic surface: 208.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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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Ions/Tautomers related molecules


MMs01947684
IBS-ZINC05450933