MMsINC Database Search


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MMsINC code: MMs02128163

Type: Neutral
Formula: C₈H₁₀N₄OS

SMILES:

S=C1NCC(=O)N1CCc1nc[nH]c1

InChI:

InChI=1/C8H10N4OS/c13-7-4-10-8(14)12(7)2-1-6-3-9-5-11-6/h3,5H,1-2,4H2,(H,9,11)(H,10,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.38774 kcal/mol

Physical Properties
Molecular Weight: 210.261 g/mol	logS: -1.85596	SlogP: -0.33113	Reactive groups: 0

Topological Properties
Globularity: 0.054116	Sterimol/B1: 2.45799	Sterimol/B2: 2.85883	Sterimol/B3: 3.38624
Sterimol/B4: 5.98139	Sterimol/L: 12.3128

Surface and Volume Properties
Accessible surface: 403.213	Positive charged surface: 269.953	Negative charged surface: 133.26	Volume: 184.875
Hydrophobic surface: 183.308	Hydrophilic surface: 219.905

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

MMs02128164
MAYBRIDGE-ZINC00076829