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MMsINC code: MMs01746277

Type: Neutral
Formula: C₈H₁₀N₄OS

SMILES:

S=C1NC(Cc2[nH]cnc2)C(=O)N1C

InChI:

InChI=1/C8H10N4OS/c1-12-7(13)6(11-8(12)14)2-5-3-9-4-10-5/h3-4,6H,2H2,1H3,(H,9,10)(H,11,14)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.0999 kcal/mol

Physical Properties
Molecular Weight: 210.261 g/mol	logS: -1.85596	SlogP: -0.33273	Reactive groups: 0

Topological Properties
Globularity: 0.0585992	Sterimol/B1: 2.96405	Sterimol/B2: 3.01534	Sterimol/B3: 3.76269
Sterimol/B4: 5.19041	Sterimol/L: 12.5585

Surface and Volume Properties
Accessible surface: 400.134	Positive charged surface: 276.347	Negative charged surface: 123.787	Volume: 186.625
Hydrophobic surface: 221.543	Hydrophilic surface: 178.591

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01746278
IBS-ZINC00525589