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PUBCHEM-ZINC01995709

 MMsINC code: MMs02838893
Type: Neutral
Formula: C20H18N4O
SMILES:   o1c2c(cc(cc2)C(N)=N)cc1\C=C\C=C\c1ccc(cc1)C(N)=N
InChI:   InChI=1/C20H18N4O/c21-19(22)14-7-5-13(6-8-14)3-1-2-4-17-12-16-11-15(20(23)24)9-10-18(16)25-17/h1-12H,(H3,21,22)(H3,23,24)/b3-1+,4-2+

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Potential Energy
Epot(MMFF94)=69.7507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.391 g/mol  logS: -7.26889  SlogP: 3.72754  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.5278e-08  Sterimol/B1: 2.09723  Sterimol/B2: 2.09897  Sterimol/B3: 2.5117
  Sterimol/B4: 5.6711  Sterimol/L: 22.1896 
 
 Surface and Volume Properties
  Accessible surface: 614.513  Positive charged surface: 335.569  Negative charged surface: 273.383  Volume: 327.625
  Hydrophobic surface: 383.767  Hydrophilic surface: 230.746
 
 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


MMs02838894
PUBCHEM-ZINC01995709