MMsINC Database Search


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MMsINC code: MMs03334016

Type: Neutral
Formula: C₁₁H₈N₄S

SMILES:

Sc1ncnc2nc([nH]c12)-c1ccccc1

InChI:

InChI=1/C11H8N4S/c16-11-8-10(12-6-13-11)15-9(14-8)7-4-2-1-3-5-7/h1-6H,(H2,12,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.2354 kcal/mol

Physical Properties
Molecular Weight: 228.279 g/mol	logS: -5.48684	SlogP: 2.3086	Reactive groups: 0

Topological Properties
Globularity: 0.00595958	Sterimol/B1: 2.33156	Sterimol/B2: 2.52717	Sterimol/B3: 3.87158
Sterimol/B4: 4.60389	Sterimol/L: 13.4207

Surface and Volume Properties
Accessible surface: 423.807	Positive charged surface: 227.624	Negative charged surface: 196.182	Volume: 204
Hydrophobic surface: 262.553	Hydrophilic surface: 161.254

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.