MMsINC Database Search


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MMsINC code: MMs03500116

Type: Neutral
Formula: C₇H₈N₄OS

SMILES:

S=C1NC(=O)c2[nH]c(nc2N1C)C

InChI:

InChI=1/C7H8N4OS/c1-3-8-4-5(9-3)11(2)7(13)10-6(4)12/h1-2H3,(H,8,9)(H,10,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-3.95637 kcal/mol

Physical Properties
Molecular Weight: 196.234 g/mol	logS: -2.3645	SlogP: 0.18262	Reactive groups: 0

Topological Properties
Globularity: 0.0258372	Sterimol/B1: 2.37598	Sterimol/B2: 2.51213	Sterimol/B3: 3.41758
Sterimol/B4: 5.56286	Sterimol/L: 11.9605

Surface and Volume Properties
Accessible surface: 366.914	Positive charged surface: 220.901	Negative charged surface: 146.013	Volume: 167.125
Hydrophobic surface: 169.576	Hydrophilic surface: 197.338

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