MMsINC Database Search


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MMsINC code: MMs00436028

Type: Neutral
Formula: C₈H₈N₄S

SMILES:

s1c(nnc1NC)-c1ncccc1

InChI:

InChI=1/C8H8N4S/c1-9-8-12-11-7(13-8)6-4-2-3-5-10-6/h2-5H,1H3,(H,9,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9021 kcal/mol

Physical Properties
Molecular Weight: 192.246 g/mol	logS: -2.51587	SlogP: 1.6418	Reactive groups: 0

Topological Properties
Globularity: 0.00610989	Sterimol/B1: 2.37467	Sterimol/B2: 2.37533	Sterimol/B3: 3.26556
Sterimol/B4: 4.0761	Sterimol/L: 14.0289

Surface and Volume Properties
Accessible surface: 387.053	Positive charged surface: 248.613	Negative charged surface: 138.44	Volume: 176.25
Hydrophobic surface: 291.769	Hydrophilic surface: 95.284

Pharmacophoric Properties
Hydrogen bond donors: 1	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.