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PUBCHEM-ZINC05116182

 MMsINC code: MMs03203950
Type: Neutral
Formula: C22H14N4O4
SMILES:   O=C1c2nc(ccc2C(=O)CC1=N)-c1nc(C(O)=O)c(c2c1[nH]c1c2cccc1)C
InChI:   InChI=1/C22H14N4O4/c1-9-16-10-4-2-3-5-13(10)24-20(16)19(26-17(9)22(29)30)14-7-6-11-15(27)8-12(23)21(28)18(11)25-14/h2-7,23-24H,8H2,1H3,(H,29,30)/b23-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.378 g/mol  logS: -4.97756  SlogP: 3.57359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0177871  Sterimol/B1: 2.81152  Sterimol/B2: 3.01099  Sterimol/B3: 5.6085
  Sterimol/B4: 8.06166  Sterimol/L: 15.4028 
 
 Surface and Volume Properties
  Accessible surface: 607.376  Positive charged surface: 320.914  Negative charged surface: 276.579  Volume: 345.5
  Hydrophobic surface: 341.6  Hydrophilic surface: 265.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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


MMs03203951
PUBCHEM-ZINC05116182