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PUBCHEM-ZINC06575927

 MMsINC code: MMs03805362
Type: Neutral
Formula: C19H16N2O5
SMILES:   o1c(nc(\C=N\C(Cc2ccc(O)cc2)C(O)=O)c1O)-c1ccccc1
InChI:   InChI=1/C19H16N2O5/c22-14-8-6-12(7-9-14)10-15(18(23)24)20-11-16-19(25)26-17(21-16)13-4-2-1-3-5-13/h1-9,11,15,22,25H,10H2,(H,23,24)/b20-11+/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.9495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.346 g/mol  logS: -4.55144  SlogP: 2.86757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149123  Sterimol/B1: 3.03777  Sterimol/B2: 6.02708  Sterimol/B3: 6.39375
  Sterimol/B4: 6.8542  Sterimol/L: 15.6476 
 
 Surface and Volume Properties
  Accessible surface: 620.229  Positive charged surface: 365.992  Negative charged surface: 254.237  Volume: 322
  Hydrophobic surface: 379.399  Hydrophilic surface: 240.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs03805363
PUBCHEM-ZINC06575927