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MMsINC code: MMs00290885

Type: Ionized
Formula: C₁₀H₁₁N₄O₄S-

SMILES:

Sc1ncnc2n(cnc12)C1OC(CO)C(O)C1[O-]

InChI:

InChI=1/C10H11N4O4S/c15-1-4-6(16)7(17)10(18-4)14-3-13-5-8(14)11-2-12-9(5)19/h2-4,6-7,10,15-16H,1H2,(H,11,12,19)/q-1/t4-,6+,7-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1068 kcal/mol

Physical Properties
Molecular Weight: 283.288 g/mol	logS: -2.3313	SlogP: -0.7398	Reactive groups: 0

Topological Properties
Globularity: 0.096023	Sterimol/B1: 2.33476	Sterimol/B2: 2.85871	Sterimol/B3: 4.42562
Sterimol/B4: 5.51409	Sterimol/L: 13.6319

Surface and Volume Properties
Accessible surface: 458.518	Positive charged surface: 274.684	Negative charged surface: 183.834	Volume: 229
Hydrophobic surface: 180.181	Hydrophilic surface: 278.337

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:

MMs00290884
ASINEX-ZINC03871204