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ASINEX-ZINC04714113

 MMsINC code: MMs00363706
Type: Neutral
Formula: C22H16N4O3
SMILES:   O=C/1N(N=C(\C\1=N\Nc1ccc(cc1)C(O)=O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H16N4O3/c27-21-20(24-23-17-13-11-16(12-14-17)22(28)29)19(15-7-3-1-4-8-15)25-26(21)18-9-5-2-6-10-18/h1-14,23H,(H,28,29)/b24-20-

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Potential Energy
Epot(MMFF94)=138.891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.395 g/mol  logS: -5.85243  SlogP: 3.6038  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.77573e-06  Sterimol/B1: 2.10312  Sterimol/B2: 2.10579  Sterimol/B3: 2.49952
  Sterimol/B4: 11.0909  Sterimol/L: 18.753 
 
 Surface and Volume Properties
  Accessible surface: 648.524  Positive charged surface: 334.156  Negative charged surface: 314.368  Volume: 359.25
  Hydrophobic surface: 486.089  Hydrophilic surface: 162.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00363707
ASINEX-ZINC04714113