MMsINC Database Search


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MMsINC code: MMs02418569

Type: Neutral
Formula: C₉H₁₃N₃O₄S

SMILES:

S1C(CO)C(O)C(O)C1N1C=CC(=NC1=O)N

InChI:

InChI=1/C9H13N3O4S/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6+,7+,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1467 kcal/mol

Physical Properties
Molecular Weight: 259.286 g/mol	logS: -0.92165	SlogP: -1.5515	Reactive groups: 0

Topological Properties
Globularity: 0.0967304	Sterimol/B1: 2.52676	Sterimol/B2: 3.68996	Sterimol/B3: 3.87175
Sterimol/B4: 5.54344	Sterimol/L: 13.9569

Surface and Volume Properties
Accessible surface: 424.326	Positive charged surface: 289.066	Negative charged surface: 135.26	Volume: 213.75
Hydrophobic surface: 158.672	Hydrophilic surface: 265.654

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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: no related molecules available.