MMsINC Database Search


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MMsINC code: MMs00594355

Type: Neutral
Formula: C₁₂H₉N₅S

SMILES:

s1cc(nc1Nc1ncccn1)-c1ncccc1

InChI:

InChI=1/C12H9N5S/c1-2-5-13-9(4-1)10-8-18-12(16-10)17-11-14-6-3-7-15-11/h1-8H,(H,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.36 kcal/mol

Physical Properties
Molecular Weight: 255.305 g/mol	logS: -3.08701	SlogP: 2.7387	Reactive groups: 0

Topological Properties
Globularity: 1.8412e-07	Sterimol/B1: 2.1831	Sterimol/B2: 2.1869	Sterimol/B3: 2.48768
Sterimol/B4: 5.41735	Sterimol/L: 16.2268

Surface and Volume Properties
Accessible surface: 466.36	Positive charged surface: 307.341	Negative charged surface: 159.019	Volume: 231.75
Hydrophobic surface: 377.173	Hydrophilic surface: 89.187

Pharmacophoric Properties
Hydrogen bond donors: 1	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.