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PUBCHEM-ZINC06520437

 MMsINC code: MMs03778892
Type: Neutral
Formula: C20H20N4O
SMILES:   o1c(-c2ccc(cc2)C(N)=N)c(C)c(-c2ccc(cc2)C(N)=N)c1C
InChI:   InChI=1/C20H20N4O/c1-11-17(13-3-7-15(8-4-13)19(21)22)12(2)25-18(11)14-5-9-16(10-6-14)20(23)24/h3-10H,1-2H3,(H3,21,22)(H3,23,24)

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Potential Energy
Epot(MMFF94)=78.6676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.407 g/mol  logS: -7.18471  SlogP: 3.79858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407578  Sterimol/B1: 2.48757  Sterimol/B2: 2.65794  Sterimol/B3: 4.18667
  Sterimol/B4: 6.62849  Sterimol/L: 19.0752 
 
 Surface and Volume Properties
  Accessible surface: 595.767  Positive charged surface: 353.945  Negative charged surface: 241.822  Volume: 330
  Hydrophobic surface: 359.433  Hydrophilic surface: 236.334
 
 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


MMs03778893
PUBCHEM-ZINC06520437