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PUBCHEM-ZINC06245017

 MMsINC code: MMs03634862
Type: Neutral
Formula: C20H25N3O4
SMILES:   O1C(C)C(O)C(O)C(O)C1Nc1ccc(cc1N=Nc1ccc(cc1)C)C
InChI:   InChI=1/C20H25N3O4/c1-11-4-7-14(8-5-11)22-23-16-10-12(2)6-9-15(16)21-20-19(26)18(25)17(24)13(3)27-20/h4-10,13,17-21,24-26H,1-3H3/b23-22+/t13-,17+,18+,19+,20+/m0/s1

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Potential Energy
Epot(MMFF94)=145.622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.437 g/mol  logS: -3.91378  SlogP: 2.95824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115473  Sterimol/B1: 2.65684  Sterimol/B2: 4.07916  Sterimol/B3: 4.69403
  Sterimol/B4: 10.4616  Sterimol/L: 15.0238 
 
 Surface and Volume Properties
  Accessible surface: 657.26  Positive charged surface: 411.853  Negative charged surface: 245.408  Volume: 356.5
  Hydrophobic surface: 508.763  Hydrophilic surface: 148.497
 
 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: no related molecules available.