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CHEMSTAR-ZINC04042356

 MMsINC code: MMs01088854
Type: Neutral
Formula: C18H21N3O4
SMILES:   O1C(C)C(O)C(O)C(O)C1Nc1ccc(N=Nc2ccccc2)cc1
InChI:   InChI=1/C18H21N3O4/c1-11-15(22)16(23)17(24)18(25-11)19-12-7-9-14(10-8-12)21-20-13-5-3-2-4-6-13/h2-11,15-19,22-24H,1H3/b21-20+/t11-,15-,16+,17+,18+/m0/s1

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Potential Energy
Epot(MMFF94)=122.974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.383 g/mol  logS: -2.96594  SlogP: 2.3414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0690912  Sterimol/B1: 2.18557  Sterimol/B2: 2.3534  Sterimol/B3: 5.80185
  Sterimol/B4: 6.40446  Sterimol/L: 18.7817 
 
 Surface and Volume Properties
  Accessible surface: 618.107  Positive charged surface: 370.298  Negative charged surface: 247.809  Volume: 324.375
  Hydrophobic surface: 455.5  Hydrophilic surface: 162.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs01088855
CHEMSTAR-ZINC04042356