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PUBCHEM-ZINC05257173

 MMsINC code: MMs03228453
Type: Neutral
Formula: C17H19N3O6
SMILES:   O1C(C2OC(OC2C1N1C=CC(=NC1=O)N)c1ccc(OC)cc1)CO
InChI:   InChI=1/C17H19N3O6/c1-23-10-4-2-9(3-5-10)16-25-13-11(8-21)24-15(14(13)26-16)20-7-6-12(18)19-17(20)22/h2-7,11,13-16,21H,8H2,1H3,(H2,18,19,22)/t11-,13-,14+,15-,16-/m0/s1

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Potential Energy
Epot(MMFF94)=92.6069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.354 g/mol  logS: -2.61062  SlogP: 0.597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522259  Sterimol/B1: 3.69171  Sterimol/B2: 3.74254  Sterimol/B3: 5.2759
  Sterimol/B4: 6.64313  Sterimol/L: 17.2602 
 
 Surface and Volume Properties
  Accessible surface: 593.151  Positive charged surface: 409.692  Negative charged surface: 183.459  Volume: 316.75
  Hydrophobic surface: 377.404  Hydrophilic surface: 215.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.