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MMsINC code: MMs01782059

Type: Neutral
Formula: C₁₃H₂₁N₅O₅

SMILES:

O=C1N(CCNC(CO)(CO)CO)C(=O)N(c2ncn(c12)C)C

InChI:

InChI=1/C13H21N5O5/c1-16-8-14-10-9(16)11(22)18(12(23)17(10)2)4-3-15-13(5-19,6-20)7-21/h8,15,19-21H,3-7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6178 kcal/mol

Physical Properties
Molecular Weight: 327.341 g/mol	logS: 0.15235	SlogP: -1.9034	Reactive groups: 0

Topological Properties
Globularity: 0.0694089	Sterimol/B1: 1.969	Sterimol/B2: 3.24739	Sterimol/B3: 3.67041
Sterimol/B4: 8.15117	Sterimol/L: 15.779

Surface and Volume Properties
Accessible surface: 560.13	Positive charged surface: 470.176	Negative charged surface: 89.9544	Volume: 293.75
Hydrophobic surface: 334.234	Hydrophilic surface: 225.896

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs01782060
IBS-ZINC02090323