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PUBCHEM-ZINC05973251

 MMsINC code: MMs03468762
Type: Neutral
Formula: C15H23N5O5
SMILES:   O1C(CO)C(N=[N+]=[N-])CC1N1C=C(COCCCCC)C(=O)NC1=O
InChI:   InChI=1/C15H23N5O5/c1-2-3-4-5-24-9-10-7-20(15(23)17-14(10)22)13-6-11(18-19-16)12(8-21)25-13/h7,11-13,21H,2-6,8-9H2,1H3,(H,17,22,23)/t11-,12+,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.7347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.379 g/mol  logS: -2.35627  SlogP: 1.4151  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0689727  Sterimol/B1: 2.50532  Sterimol/B2: 4.65257  Sterimol/B3: 5.7628
  Sterimol/B4: 7.93054  Sterimol/L: 17.7971 
 
 Surface and Volume Properties
  Accessible surface: 636.702  Positive charged surface: 430.92  Negative charged surface: 205.782  Volume: 320.375
  Hydrophobic surface: 361.847  Hydrophilic surface: 274.855
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.