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PUBCHEM-ZINC06861476

 MMsINC code: MMs03880338
Type: Neutral
Formula: C15H15N3O4
SMILES:   o1c2c(nc(nc2NC(C(O)C)C(O)=O)C)c2c1cccc2
InChI:   InChI=1/C15H15N3O4/c1-7(19)11(15(20)21)18-14-13-12(16-8(2)17-14)9-5-3-4-6-10(9)22-13/h3-7,11,19H,1-2H3,(H,20,21)(H,16,17,18)/t7-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.2026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.302 g/mol  logS: -3.76907  SlogP: 1.93032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0885813  Sterimol/B1: 1.99541  Sterimol/B2: 3.33038  Sterimol/B3: 4.70749
  Sterimol/B4: 8.68661  Sterimol/L: 14.322 
 
 Surface and Volume Properties
  Accessible surface: 535.121  Positive charged surface: 334.558  Negative charged surface: 194.476  Volume: 271
  Hydrophobic surface: 342.726  Hydrophilic surface: 192.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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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Ions/Tautomers related molecules


MMs03880339
PUBCHEM-ZINC06861476