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CHEMBLOCK-ZINC00059539

 MMsINC code: MMs00491638
Type: Neutral
Formula: C20H16N2O2
SMILES:   Oc1ccccc1\C=N\c1cc(\N=C\c2ccccc2O)ccc1
InChI:   InChI=1/C20H16N2O2/c23-19-10-3-1-6-15(19)13-21-17-8-5-9-18(12-17)22-14-16-7-2-4-11-20(16)24/h1-14,23-24H/b21-13+,22-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.1681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.36 g/mol  logS: -4.51046  SlogP: 4.599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324998  Sterimol/B1: 2.50385  Sterimol/B2: 3.81533  Sterimol/B3: 4.26785
  Sterimol/B4: 6.00676  Sterimol/L: 18.9982 
 
 Surface and Volume Properties
  Accessible surface: 598.958  Positive charged surface: 359.021  Negative charged surface: 239.937  Volume: 312.375
  Hydrophobic surface: 495.651  Hydrophilic surface: 103.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00491639
CHEMBLOCK-ZINC00059539


MMs00491640
CHEMBLOCK-ZINC00059539