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MMsINC code: MMs02400757

Type: Neutral
Formula: C₁₃H₂₀N₅O₄+

SMILES:

O1C(CO)C(O)C(O)C1n1c2ncnc([N+](C)(C)C)c2nc1

InChI:

InChI=1/C13H20N5O4/c1-18(2,3)12-8-11(14-5-15-12)17(6-16-8)13-10(21)9(20)7(4-19)22-13/h5-7,9-10,13,19-21H,4H2,1-3H3/q+1/t7-,9+,10+,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.948 kcal/mol

Physical Properties
Molecular Weight: 310.334 g/mol	logS: -1.03883	SlogP: -1.27	Reactive groups: 0

Topological Properties
Globularity: 0.0735882	Sterimol/B1: 2.25271	Sterimol/B2: 3.38379	Sterimol/B3: 4.78471
Sterimol/B4: 6.20017	Sterimol/L: 14.2651

Surface and Volume Properties
Accessible surface: 513.674	Positive charged surface: 442.484	Negative charged surface: 71.1895	Volume: 277
Hydrophobic surface: 263.732	Hydrophilic surface: 249.942

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 1
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

MMs02400758
NCID-ZINC04758482