MMsINC Database Search


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MMsINC code: MMs02814442

Type: Neutral
Formula: C₆H₆N₄S

SMILES:

S=C1C=C(Nc2nc[nH]c12)N

InChI:

InChI=1/C6H6N4S/c7-4-1-3(11)5-6(10-4)9-2-8-5/h1-2H,(H4,7,8,9,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.115477 kcal/mol

Physical Properties
Molecular Weight: 166.208 g/mol	logS: -2.27546	SlogP: 0.3533	Reactive groups: 0

Topological Properties
Globularity: 2.20716e-07	Sterimol/B1: 2.33281	Sterimol/B2: 2.33319	Sterimol/B3: 4.32841
Sterimol/B4: 4.57132	Sterimol/L: 10.2725

Surface and Volume Properties
Accessible surface: 325.965	Positive charged surface: 200.474	Negative charged surface: 125.491	Volume: 142.25
Hydrophobic surface: 93.2019	Hydrophilic surface: 232.7631

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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.