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PUBCHEM-ZINC06523228

 MMsINC code: MMs03781398
Type: Neutral
Formula: C21H19N3O2
SMILES:   Oc1cc(O)ccc1\C=N\c1ccc(N=Nc2ccccc2C)cc1C
InChI:   InChI=1/C21H19N3O2/c1-14-5-3-4-6-20(14)24-23-17-8-10-19(15(2)11-17)22-13-16-7-9-18(25)12-21(16)26/h3-13,25-26H,1-2H3/b22-13+,24-23+

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Potential Energy
Epot(MMFF94)=98.582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.402 g/mol  logS: -4.79946  SlogP: 5.88064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0193726  Sterimol/B1: 2.09386  Sterimol/B2: 3.02188  Sterimol/B3: 3.54285
  Sterimol/B4: 7.99253  Sterimol/L: 20.875 
 
 Surface and Volume Properties
  Accessible surface: 632.901  Positive charged surface: 381.694  Negative charged surface: 251.207  Volume: 342.75
  Hydrophobic surface: 537.426  Hydrophilic surface: 95.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.