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PUBCHEM-ZINC05162601

 MMsINC code: MMs03218093
Type: Neutral
Formula: C16H17N5O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2nc(nc(N)c2nc1)-c1ccccc1
InChI:   InChI=1/C16H17N5O4/c17-13-10-15(20-14(19-13)8-4-2-1-3-5-8)21(7-18-10)16-12(24)11(23)9(6-22)25-16/h1-5,7,9,11-12,16,22-24H,6H2,(H2,17,19,20)/t9-,11-,12-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.343 g/mol  logS: -3.64834  SlogP: -0.2175  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389623  Sterimol/B1: 2.85428  Sterimol/B2: 2.97596  Sterimol/B3: 3.82956
  Sterimol/B4: 8.61514  Sterimol/L: 16.6556 
 
 Surface and Volume Properties
  Accessible surface: 574.731  Positive charged surface: 400.186  Negative charged surface: 169.009  Volume: 304.375
  Hydrophobic surface: 320.363  Hydrophilic surface: 254.368
 
 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


MMs03218094
PUBCHEM-ZINC05162601