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PUBCHEM-ZINC04472477

 MMsINC code: MMs03123930
Type: Neutral
Formula: C16H15N3O4
SMILES:   O=C/1N(CC)C(=O)N\C\1=C/c1c2c(n(c1)CC(O)=O)cccc2
InChI:   InChI=1/C16H15N3O4/c1-2-19-15(22)12(17-16(19)23)7-10-8-18(9-14(20)21)13-6-4-3-5-11(10)13/h3-8H,2,9H2,1H3,(H,17,23)(H,20,21)/b12-7+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.4363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.313 g/mol  logS: -2.88072  SlogP: 1.9049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762165  Sterimol/B1: 3.19159  Sterimol/B2: 3.92317  Sterimol/B3: 4.24545
  Sterimol/B4: 6.78164  Sterimol/L: 13.9362 
 
 Surface and Volume Properties
  Accessible surface: 537.653  Positive charged surface: 322.325  Negative charged surface: 209.623  Volume: 284.875
  Hydrophobic surface: 324.62  Hydrophilic surface: 213.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03123931
PUBCHEM-ZINC04472477