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PUBCHEM-ZINC05972985

 MMsINC code: MMs03468490
Type: Neutral
Formula: C16H23N5O5
SMILES:   O1C(COC(=O)CCCCC)C(N=[N+]=[N-])CC1N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C16H23N5O5/c1-3-4-5-6-14(22)25-9-12-11(19-20-17)7-13(26-12)21-8-10(2)15(23)18-16(21)24/h8,11-13H,3-7,9H2,1-2H3,(H,18,23,24)/t11-,12+,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.1876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.39 g/mol  logS: -3.02707  SlogP: 2.3594  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0473521  Sterimol/B1: 3.05937  Sterimol/B2: 3.64851  Sterimol/B3: 4.34227
  Sterimol/B4: 9.20629  Sterimol/L: 19.4811 
 
 Surface and Volume Properties
  Accessible surface: 654.831  Positive charged surface: 415.43  Negative charged surface: 239.4  Volume: 333.625
  Hydrophobic surface: 398.321  Hydrophilic surface: 256.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.