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ENAMINE-ZINC01796393

 MMsINC code: MMs01244472
Type: Neutral
Formula: C19H14N4O6
SMILES:   OC(=O)c1ccccc1Nc1nc(nc(c1)C(O)=O)Nc1ccccc1C(O)=O
InChI:   InChI=1/C19H14N4O6/c24-16(25)10-5-1-3-7-12(10)20-15-9-14(18(28)29)22-19(23-15)21-13-8-4-2-6-11(13)17(26)27/h1-9H,(H,24,25)(H,26,27)(H,28,29)(H2,20,21,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.3015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.343 g/mol  logS: -4.5025  SlogP: 3.0584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0904403  Sterimol/B1: 4.00832  Sterimol/B2: 4.67956  Sterimol/B3: 4.95498
  Sterimol/B4: 5.65243  Sterimol/L: 16.7703 
 
 Surface and Volume Properties
  Accessible surface: 622.561  Positive charged surface: 367.701  Negative charged surface: 254.86  Volume: 336
  Hydrophobic surface: 296.43  Hydrophilic surface: 326.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 8  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


MMs01244473
ENAMINE-ZINC01796393