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PUBCHEM-ZINC02178879

 MMsINC code: MMs02881771
Type: Neutral
Formula: C16H20N4O5
SMILES:   O1C(C(O)C(O)C1CO)c1[nH]c(C(=O)NCc2ccccc2)c(n1)N
InChI:   InChI=1/C16H20N4O5/c17-14-10(16(24)18-6-8-4-2-1-3-5-8)19-15(20-14)13-12(23)11(22)9(7-21)25-13/h1-5,9,11-13,21-23H,6-7,17H2,(H,18,24)(H,19,20)/t9-,11-,12+,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.8123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.359 g/mol  logS: -1.57743  SlogP: -0.5622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0923572  Sterimol/B1: 2.39088  Sterimol/B2: 4.64093  Sterimol/B3: 4.69814
  Sterimol/B4: 8.0958  Sterimol/L: 16.67 
 
 Surface and Volume Properties
  Accessible surface: 620.184  Positive charged surface: 417.625  Negative charged surface: 202.558  Volume: 313
  Hydrophobic surface: 319.839  Hydrophilic surface: 300.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.