MMsINC Database Search


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MMsINC code: MMs02208852

Type: Neutral
Formula: C₈H₁₁N₃O₆

SMILES:

O1C(CO)C(O)C(O)C1N1C=NC(=O)NC1=O

InChI:

InChI=1/C8H11N3O6/c12-1-3-4(13)5(14)6(17-3)11-2-9-7(15)10-8(11)16/h2-6,12-14H,1H2,(H,10,15,16)/t3-,4+,5+,6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.6994 kcal/mol

Physical Properties
Molecular Weight: 245.191 g/mol	logS: -0.0334	SlogP: -2.4011	Reactive groups: 0

Topological Properties
Globularity: 0.122675	Sterimol/B1: 2.87792	Sterimol/B2: 3.05331	Sterimol/B3: 3.85564
Sterimol/B4: 5.02932	Sterimol/L: 12.3506

Surface and Volume Properties
Accessible surface: 394.972	Positive charged surface: 279.265	Negative charged surface: 115.707	Volume: 191
Hydrophobic surface: 119.09	Hydrophilic surface: 275.882

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02208853
NANOSIN-ZINC04645225