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NCID-ZINC04726543

MMsINC code: MMs02398508

Type: Neutral
Formula: C17H23N7O8
SMILES:   OC(=O)C(NC(=O)C(NC(=O)CCC(N)C(O)=O)CCC(=O)C=[N+]=[N-])CCC(=O
)C=[N+]=[N-]
InChI:   InChI=1/C17H23N7O8/c18-11(16(29)30)3-6-14(27)23-12(4-1-9(25)7-21-19)15(28)24-13(17(31)32)5-2-10(26)8-22-20/h7-8,11-13H,1-6,18H2,(H,23,27)(H,24,28)(H,29,30)(H,31,32)/t11-,12+,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=74.0243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.412 g/mol  logS: -1.04053  SlogP: -2.4675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135678  Sterimol/B1: 3.816  Sterimol/B2: 5.39681  Sterimol/B3: 5.55324
  Sterimol/B4: 9.72733  Sterimol/L: 19.4751 
 
 Surface and Volume Properties
  Accessible surface: 752.309  Positive charged surface: 382.71  Negative charged surface: 369.599  Volume: 385.5
  Hydrophobic surface: 259.941  Hydrophilic surface: 492.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 11  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: 1  Oprea's lead like rule: 0

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Ions/Tautomers related molecules


MMs02398509
NCID-ZINC04726543