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PUBCHEM-ZINC05973052

 MMsINC code: MMs03468555
Type: Neutral
Formula: C16H25N5O5
SMILES:   O1C(CO)C(N=[N+]=[N-])CC1N1C=C(COCCCCCC)C(=O)NC1=O
InChI:   InChI=1/C16H25N5O5/c1-2-3-4-5-6-25-10-11-8-21(16(24)18-15(11)23)14-7-12(19-20-17)13(9-22)26-14/h8,12-14,22H,2-7,9-10H2,1H3,(H,18,23,24)/t12-,13+,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.6634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.406 g/mol  logS: -2.87149  SlogP: 1.8052  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0586079  Sterimol/B1: 2.0478  Sterimol/B2: 4.663  Sterimol/B3: 5.75672
  Sterimol/B4: 8.63042  Sterimol/L: 19.0052 
 
 Surface and Volume Properties
  Accessible surface: 665.654  Positive charged surface: 457.598  Negative charged surface: 208.056  Volume: 338.875
  Hydrophobic surface: 392.661  Hydrophilic surface: 272.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.