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NCID-ZINC01638067

 MMsINC code: MMs02280733
Type: Neutral
Formula: C16H19N3O9
SMILES:   O1C(CN2CCOC2=O)C(OC(=O)C)C(OC(=O)C)C1N1C=CC(=O)NC1=O
InChI:   InChI=1/C16H19N3O9/c1-8(20)26-12-10(7-18-5-6-25-16(18)24)28-14(13(12)27-9(2)21)19-4-3-11(22)17-15(19)23/h3-4,10,12-14H,5-7H2,1-2H3,(H,17,22,23)/t10-,12-,13+,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.1506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.34 g/mol  logS: -1.60257  SlogP: -0.9076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161387  Sterimol/B1: 2.21525  Sterimol/B2: 3.78983  Sterimol/B3: 4.60639
  Sterimol/B4: 11.6836  Sterimol/L: 13.8 
 
 Surface and Volume Properties
  Accessible surface: 616.489  Positive charged surface: 384.756  Negative charged surface: 231.733  Volume: 333
  Hydrophobic surface: 377.269  Hydrophilic surface: 239.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.