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PUBCHEM-ZINC05734453

 MMsINC code: MMs03364804
Type: Neutral
Formula: C21H15N3O2
SMILES:   O(C)c1nc(nc(OC)n1)-c1c2c3c4c(cc2)cccc4ccc3cc1
InChI:   InChI=1/C21H15N3O2/c1-25-20-22-19(23-21(24-20)26-2)16-11-9-14-7-6-12-4-3-5-13-8-10-15(16)18(14)17(12)13/h3-11H,1-2H3

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Potential Energy
Epot(MMFF94)=92.579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.37 g/mol  logS: -9.52524  SlogP: 4.4532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404527  Sterimol/B1: 2.05944  Sterimol/B2: 2.85009  Sterimol/B3: 4.74622
  Sterimol/B4: 7.56962  Sterimol/L: 16.2013 
 
 Surface and Volume Properties
  Accessible surface: 583.404  Positive charged surface: 348.318  Negative charged surface: 193.384  Volume: 320.25
  Hydrophobic surface: 510.17  Hydrophilic surface: 73.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.