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NCID-ZINC05492929

MMsINC code: MMs02466361

Type: Neutral
Formula: C₁₆H₂₁N₅O₈

SMILES:

O1C(CO)C(O)C(O)C1n1c2ncnc(NC(C(C(O)=O)(C)C)C(O)=O)c2nc1

InChI:

InChI=1/C16H21N5O8/c1-16(2,15(27)28)10(14(25)26)20-11-7-12(18-4-17-11)21(5-19-7)13-9(24)8(23)6(3-22)29-13/h4-6,8-10,13,22-24H,3H2,1-2H3,(H,25,26)(H,27,28)(H,17,18,20)/t6-,8+,9+,10+,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.408 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 411.371 g/mol	logS: -1.3154	SlogP: -1.4908	Reactive groups: 0

Topological Properties
Globularity: 0.0772598	Sterimol/B1: 2.9593	Sterimol/B2: 3.23693	Sterimol/B3: 5.20591
Sterimol/B4: 6.48385	Sterimol/L: 17.4376

Surface and Volume Properties
Accessible surface: 631.33	Positive charged surface: 456.545	Negative charged surface: 174.785	Volume: 342.375
Hydrophobic surface: 247.477	Hydrophilic surface: 383.853

Pharmacophoric Properties
Hydrogen bond donors: 8	Hydrogen bond acceptors: 11	Acid groups: 0	Basic groups: 0
Chiral centers: 5

Drug- and Lead-like Properties
Lipinski's drug-like rule: 0	Violations of Lipinski's rule: 2	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs02466362
NCID-ZINC05492929