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NCID-ZINC04529552

 MMsINC code: MMs02389856
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)=118.172 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: 0.0318046  Sterimol/B1: 2.98047  Sterimol/B2: 3.89845  Sterimol/B3: 4.10188
  Sterimol/B4: 4.99064  Sterimol/L: 17.4579 
 
 Surface and Volume Properties
  Accessible surface: 569.293  Positive charged surface: 348.305  Negative charged surface: 220.988  Volume: 298.25
  Hydrophobic surface: 334.683  Hydrophilic surface: 234.61
 
 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.