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PUBCHEM-ZINC05941261

 MMsINC code: MMs03454325
Type: Neutral
Formula: C16H24N6O3
SMILES:   O1C(CO)C(O)C(NC2CCCCC2)C1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C16H24N6O3/c17-14-12-15(19-7-18-14)22(8-20-12)16-11(13(24)10(6-23)25-16)21-9-4-2-1-3-5-9/h7-11,13,16,21,23-24H,1-6H2,(H2,17,18,19)/t10-,11-,13+,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.3308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.407 g/mol  logS: -2.4033  SlogP: 0.0455  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120381  Sterimol/B1: 2.23276  Sterimol/B2: 2.96803  Sterimol/B3: 4.88967
  Sterimol/B4: 10.4486  Sterimol/L: 14.01 
 
 Surface and Volume Properties
  Accessible surface: 582.071  Positive charged surface: 461.769  Negative charged surface: 120.302  Volume: 322
  Hydrophobic surface: 331.662  Hydrophilic surface: 250.409
 
 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


MMs03454326
PUBCHEM-ZINC05941261