MMsINC Database Search


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MMsINC code: MMs02396070

Type: Neutral
Formula: C₇H₉N₅O₃S

SMILES:

S(=O)(=O)(N(C)C)C=1NC(=O)c2[nH]cnc2N=1

InChI:

InChI=1/C7H9N5O3S/c1-12(2)16(14,15)7-10-5-4(6(13)11-7)8-3-9-5/h3H,1-2H3,(H2,8,9,10,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.7458 kcal/mol

Physical Properties
Molecular Weight: 243.247 g/mol	logS: -1.19985	SlogP: -0.968	Reactive groups: 0

Topological Properties
Globularity: 0.0942507	Sterimol/B1: 2.30808	Sterimol/B2: 2.35822	Sterimol/B3: 4.58714
Sterimol/B4: 5.84893	Sterimol/L: 12.2981

Surface and Volume Properties
Accessible surface: 405.504	Positive charged surface: 276.709	Negative charged surface: 128.795	Volume: 189
Hydrophobic surface: 199.449	Hydrophilic surface: 206.055

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

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.