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PUBCHEM-ZINC01995720

 MMsINC code: MMs02838900
Type: Neutral
Formula: C20H16N4O2
SMILES:   o1c2cc(ccc2cc1\C=C\c1oc2cc(ccc2c1)C(N)=N)C(N)=N
InChI:   InChI=1/C20H16N4O2/c21-19(22)13-3-1-11-7-15(25-17(11)9-13)5-6-16-8-12-2-4-14(20(23)24)10-18(12)26-16/h1-10H,(H3,21,22)(H3,23,24)/b6-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.374 g/mol  logS: -7.73442  SlogP: 3.91754  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.57738e-08  Sterimol/B1: 2.09779  Sterimol/B2: 2.09872  Sterimol/B3: 2.56483
  Sterimol/B4: 6.44843  Sterimol/L: 21.7905 
 
 Surface and Volume Properties
  Accessible surface: 607.932  Positive charged surface: 339.083  Negative charged surface: 256.627  Volume: 320.75
  Hydrophobic surface: 373.935  Hydrophilic surface: 233.997
 
 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


MMs02838901
PUBCHEM-ZINC01995720