MMsINC Database Search


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MMsINC code: MMs02431167

Type: Neutral
Formula: C₁₀H₁₃N₅O₄S

SMILES:

S(C)c1ncnc2n(nnc12)C1OC(CO)C(O)C1O

InChI:

InChI=1/C10H13N5O4S/c1-20-9-5-8(11-3-12-9)15(14-13-5)10-7(18)6(17)4(2-16)19-10/h3-4,6-7,10,16-18H,2H2,1H3/t4-,6+,7+,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4343 kcal/mol

Physical Properties
Molecular Weight: 299.311 g/mol	logS: -1.61528	SlogP: -1.3498	Reactive groups: 0

Topological Properties
Globularity: 0.0608994	Sterimol/B1: 2.97835	Sterimol/B2: 3.3576	Sterimol/B3: 3.65158
Sterimol/B4: 5.4011	Sterimol/L: 14.731

Surface and Volume Properties
Accessible surface: 488.139	Positive charged surface: 316.725	Negative charged surface: 171.414	Volume: 244.5
Hydrophobic surface: 199.791	Hydrophilic surface: 288.348

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 8	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02431168
NCID-ZINC05045560