MMsINC Database Search


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MMsINC code: MMs00290884

Type: Neutral
Formula: C₁₀H₁₂N₄O₄S

SMILES:

Sc1ncnc2n(cnc12)C1OC(CO)C(O)C1O

InChI:

InChI=1/C10H12N4O4S/c15-1-4-6(16)7(17)10(18-4)14-3-13-5-8(14)11-2-12-9(5)19/h2-4,6-7,10,15-17H,1H2,(H,11,12,19)/t4-,6+,7-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1489 kcal/mol

Physical Properties
Molecular Weight: 284.296 g/mol	logS: -2.25978	SlogP: -1.178	Reactive groups: 0

Topological Properties
Globularity: 0.0793953	Sterimol/B1: 2.34357	Sterimol/B2: 3.06718	Sterimol/B3: 4.28349
Sterimol/B4: 5.29148	Sterimol/L: 13.9133

Surface and Volume Properties
Accessible surface: 470.291	Positive charged surface: 324.962	Negative charged surface: 145.328	Volume: 233.125
Hydrophobic surface: 187.881	Hydrophilic surface: 282.41

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	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

MMs00290885
ASINEX-ZINC03871204