MMsINC Database Search


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MMsINC code: MMs03181483

Type: Tautomer
Formula: C₈H₁₁N₃O₆S

SMILES:

S=C1N(C=NC1[N+](=O)[O-])C1OC(CO)C(O)C1O

InChI:

InChI=1/C8H11N3O6S/c12-1-3-4(13)5(14)7(17-3)10-2-9-6(8(10)18)11(15)16/h2-7,12-14H,1H2/t3-,4+,5+,6+,7+/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.156 kcal/mol

Physical Properties
Molecular Weight: 277.257 g/mol	logS: -1.64363	SlogP: -2.3005	Reactive groups: 1

Topological Properties
Globularity: 0.0902033	Sterimol/B1: 3.0327	Sterimol/B2: 3.03629	Sterimol/B3: 3.58075
Sterimol/B4: 5.99293	Sterimol/L: 12.2732

Surface and Volume Properties
Accessible surface: 426.762	Positive charged surface: 225.252	Negative charged surface: 201.511	Volume: 211.25
Hydrophobic surface: 110.61	Hydrophilic surface: 316.152

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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:

MMs03181482
PUBCHEM-ZINC04879992