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PUBCHEM-ZINC01293042

 MMsINC code: MMs02795951
Type: Neutral
Formula: C17H13N3O4
SMILES:   O1CCOc2c1cc(Nc1ncnc3c1c(ccc3)C(O)=O)cc2
InChI:   InChI=1/C17H13N3O4/c21-17(22)11-2-1-3-12-15(11)16(19-9-18-12)20-10-4-5-13-14(8-10)24-7-6-23-13/h1-5,8-9H,6-7H2,(H,21,22)(H,18,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.308 g/mol  logS: -4.285  SlogP: 2.8428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324407  Sterimol/B1: 3.23895  Sterimol/B2: 3.38835  Sterimol/B3: 4.48087
  Sterimol/B4: 5.5677  Sterimol/L: 16.3722 
 
 Surface and Volume Properties
  Accessible surface: 524.228  Positive charged surface: 336.761  Negative charged surface: 181.502  Volume: 284
  Hydrophobic surface: 364.525  Hydrophilic surface: 159.703
 
 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


MMs02795952
PUBCHEM-ZINC01293042