MMsINC Database Search


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MMsINC code: MMs00133605

Type: Neutral
Formula: C₁₂H₁₁N₅S

SMILES:

S(Cc1ccc(cc1)C#N)c1nc(N)cc(n1)N

InChI:

InChI=1/C12H11N5S/c13-6-8-1-3-9(4-2-8)7-18-12-16-10(14)5-11(15)17-12/h1-5H,7H2,(H4,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.67132 kcal/mol

Physical Properties
Molecular Weight: 257.321 g/mol	logS: -4.09399	SlogP: 2.07138	Reactive groups: 0

Topological Properties
Globularity: 0.056648	Sterimol/B1: 2.42943	Sterimol/B2: 4.32141	Sterimol/B3: 4.46182
Sterimol/B4: 4.83052	Sterimol/L: 16.7327

Surface and Volume Properties
Accessible surface: 490.924	Positive charged surface: 290.18	Negative charged surface: 200.744	Volume: 238
Hydrophobic surface: 193.34	Hydrophilic surface: 297.584

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.