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ASINEX-ZINC04358930

 MMsINC code: MMs00327201
Type: Neutral
Formula: C18H21N3O5
SMILES:   O1C(CO)C(O)C(O)C(O)C1Nc1ccc(N=Nc2ccccc2)cc1
InChI:   InChI=1/C18H21N3O5/c22-10-14-15(23)16(24)17(25)18(26-14)19-11-6-8-13(9-7-11)21-20-12-4-2-1-3-5-12/h1-9,14-19,22-25H,10H2/b21-20+/t14-,15+,16+,17-,18-/m0/s1

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Potential Energy
Epot(MMFF94)=117.154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.382 g/mol  logS: -2.43619  SlogP: 1.3138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397392  Sterimol/B1: 3.17789  Sterimol/B2: 3.70006  Sterimol/B3: 4.9
  Sterimol/B4: 5.00008  Sterimol/L: 19.0701 
 
 Surface and Volume Properties
  Accessible surface: 627.457  Positive charged surface: 398.988  Negative charged surface: 228.469  Volume: 332.125
  Hydrophobic surface: 445.518  Hydrophilic surface: 181.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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: no related molecules available.