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NCID-ZINC01568062

 MMsINC code: MMs02229012
Type: Neutral
Formula: C20H18N4O2
SMILES:   O(c1ccc(cc1)C(N)=N)c1ccc(Oc2ccc(cc2)C(N)=N)cc1
InChI:   InChI=1/C20H18N4O2/c21-19(22)13-1-5-15(6-2-13)25-17-9-11-18(12-10-17)26-16-7-3-14(4-8-16)20(23)24/h1-12H,(H3,21,22)(H3,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.39 g/mol  logS: -5.85606  SlogP: 3.83934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0858375  Sterimol/B1: 2.66864  Sterimol/B2: 3.39046  Sterimol/B3: 4.08027
  Sterimol/B4: 8.54425  Sterimol/L: 16.0564 
 
 Surface and Volume Properties
  Accessible surface: 614.648  Positive charged surface: 355.945  Negative charged surface: 258.703  Volume: 328.75
  Hydrophobic surface: 383.354  Hydrophilic surface: 231.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  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


MMs02229013
NCID-ZINC01568062