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MMsINC code: MMs01744229

Type: Ionized
Formula: C₁₁H₁₃N₄O₄S-

SMILES:

S(C)c1ncnc2n(cnc12)C1OC(CO)C(O)C1[O-]

InChI:

InChI=1/C11H13N4O4S/c1-20-10-6-9(12-3-13-10)15(4-14-6)11-8(18)7(17)5(2-16)19-11/h3-5,7-8,11,16-17H,2H2,1H3/q-1/t5-,7-,8-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1072 kcal/mol

Physical Properties
Molecular Weight: 297.315 g/mol	logS: -2.33472	SlogP: -0.3066	Reactive groups: 0

Topological Properties
Globularity: 0.059027	Sterimol/B1: 3.37285	Sterimol/B2: 3.40891	Sterimol/B3: 3.4651
Sterimol/B4: 4.7774	Sterimol/L: 15.1117

Surface and Volume Properties
Accessible surface: 484.53	Positive charged surface: 301.997	Negative charged surface: 182.534	Volume: 247
Hydrophobic surface: 242.696	Hydrophilic surface: 241.834

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:

MMs01744228
IBS-ZINC00519128