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MMsINC code: MMs01743946

Type: Ionized
Formula: C₁₄H₂₀N₅O₄-

SMILES:

O1C(CO)C(O)C([O-])C1n1c2ncnc(N(CC)CC)c2nc1

InChI:

InChI=1/C14H20N5O4/c1-3-18(4-2)12-9-13(16-6-15-12)19(7-17-9)14-11(22)10(21)8(5-20)23-14/h6-8,10-11,14,20-21H,3-5H2,1-2H3/q-1/t8-,10-,11-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2492 kcal/mol

Physical Properties
Molecular Weight: 322.345 g/mol	logS: -1.89515	SlogP: -0.1823	Reactive groups: 0

Topological Properties
Globularity: 0.0826516	Sterimol/B1: 2.57916	Sterimol/B2: 3.48523	Sterimol/B3: 4.78947
Sterimol/B4: 7.37404	Sterimol/L: 15.9367

Surface and Volume Properties
Accessible surface: 545.446	Positive charged surface: 413.276	Negative charged surface: 132.17	Volume: 293.375
Hydrophobic surface: 318.605	Hydrophilic surface: 226.841

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 1	Basic groups: 0
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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Parent related molecule:

MMs01743945
IBS-ZINC00518061