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NCID-ZINC01568074

 MMsINC code: MMs02229032
Type: Neutral
Formula: C20H20N4O
SMILES:   o1c(-c2ccc(cc2)C(N)=N)c(C)c(C)c1-c1ccc(cc1)C(N)=N
InChI:   InChI=1/C20H20N4O/c1-11-12(2)18(14-5-9-16(10-6-14)20(23)24)25-17(11)13-3-7-15(8-4-13)19(21)22/h3-10H,1-2H3,(H3,21,22)(H3,23,24)

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Potential Energy
Epot(MMFF94)=80.4104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.407 g/mol  logS: -7.00059  SlogP: 3.79858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345969  Sterimol/B1: 2.73003  Sterimol/B2: 3.02132  Sterimol/B3: 3.35616
  Sterimol/B4: 6.55301  Sterimol/L: 18.9161 
 
 Surface and Volume Properties
  Accessible surface: 590.849  Positive charged surface: 348.819  Negative charged surface: 242.029  Volume: 329.5
  Hydrophobic surface: 356.212  Hydrophilic surface: 234.637
 
 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


MMs02229033
NCID-ZINC01568074