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PUBCHEM-ZINC05491100

 MMsINC code: MMs03285520
Type: Neutral
Formula: C15H21N5O5
SMILES:   O1C(CO)C(O)C(O)C1n1c2NC=NC(=O)c2nc1N1CCCCC1
InChI:   InChI=1/C15H21N5O5/c21-6-8-10(22)11(23)14(25-8)20-12-9(13(24)17-7-16-12)18-15(20)19-4-2-1-3-5-19/h7-8,10-11,14,21-23H,1-6H2,(H,16,17,24)/t8-,10+,11-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.363 g/mol  logS: -1.89803  SlogP: -0.8256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136865  Sterimol/B1: 3.44768  Sterimol/B2: 3.72979  Sterimol/B3: 4.64378
  Sterimol/B4: 6.9092  Sterimol/L: 13.5888 
 
 Surface and Volume Properties
  Accessible surface: 522.71  Positive charged surface: 406.012  Negative charged surface: 116.698  Volume: 305.375
  Hydrophobic surface: 285.994  Hydrophilic surface: 236.716
 
 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


MMs03285521
PUBCHEM-ZINC05491100