MMsINC Database Search


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MMsINC code: MMs02803405

Type: Neutral
Formula: C₈H₈N₄S

SMILES:

s1cc(nc1NN)-c1ncccc1

InChI:

InChI=1/C8H8N4S/c9-12-8-11-7(5-13-8)6-3-1-2-4-10-6/h1-5H,9H2,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2872 kcal/mol

Physical Properties
Molecular Weight: 192.246 g/mol	logS: -1.6629	SlogP: 1.4907	Reactive groups: 0

Topological Properties
Globularity: 0.00241262	Sterimol/B1: 2.10476	Sterimol/B2: 2.31043	Sterimol/B3: 2.51178
Sterimol/B4: 5.623	Sterimol/L: 13.2165

Surface and Volume Properties
Accessible surface: 383.965	Positive charged surface: 230.079	Negative charged surface: 153.885	Volume: 171.5
Hydrophobic surface: 251.7	Hydrophilic surface: 132.265

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.