MMsINC Database Search


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MMsINC code: MMs02136836

Type: Neutral
Formula: C₈H₈N₄OS

SMILES:

s1c2ncccc2nc1NC(=O)NC

InChI:

InChI=1/C8H8N4OS/c1-9-7(13)12-8-11-5-3-2-4-10-6(5)14-8/h2-4H,1H3,(H2,9,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.3224 kcal/mol

Physical Properties
Molecular Weight: 208.245 g/mol	logS: -2.2214	SlogP: 1.4426	Reactive groups: 0

Topological Properties
Globularity: 0.00550543	Sterimol/B1: 2.37486	Sterimol/B2: 2.37525	Sterimol/B3: 3.05026
Sterimol/B4: 4.1002	Sterimol/L: 14.2706

Surface and Volume Properties
Accessible surface: 391.714	Positive charged surface: 269.799	Negative charged surface: 121.914	Volume: 181
Hydrophobic surface: 255.07	Hydrophilic surface: 136.644

Pharmacophoric Properties
Hydrogen bond donors: 2	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.