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NCID-ZINC01078596

 MMsINC code: MMs02218305
Type: Neutral
Formula: C16H17N3O6
SMILES:   O1C(CO)C(O)C(O)C1N1C=CC(=NC1=O)NC(=O)c1ccccc1
InChI:   InChI=1/C16H17N3O6/c20-8-10-12(21)13(22)15(25-10)19-7-6-11(18-16(19)24)17-14(23)9-4-2-1-3-5-9/h1-7,10,12-13,15,20-22H,8H2,(H,17,18,23,24)/t10-,12-,13-,15-/m0/s1

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Potential Energy
Epot(MMFF94)=99.3564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.327 g/mol  logS: -2.12163  SlogP: -0.7968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0177334  Sterimol/B1: 2.87666  Sterimol/B2: 3.5321  Sterimol/B3: 4.24045
  Sterimol/B4: 4.93138  Sterimol/L: 18.3386 
 
 Surface and Volume Properties
  Accessible surface: 577.556  Positive charged surface: 357.001  Negative charged surface: 220.554  Volume: 300.875
  Hydrophobic surface: 351.153  Hydrophilic surface: 226.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.