MMsINC Database Search


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MMsINC code: MMs03469928

Type: Neutral
Formula: C₁₅H₁₁N₅S

SMILES:

S(c1c2c(nc(nc2N)N)ccc1)c1ccc(cc1)C#N

InChI:

InChI=1/C15H11N5S/c16-8-9-4-6-10(7-5-9)21-12-3-1-2-11-13(12)14(17)20-15(18)19-11/h1-7H,(H4,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5483 kcal/mol

Physical Properties
Molecular Weight: 293.354 g/mol	logS: -5.68537	SlogP: 2.81708	Reactive groups: 0

Topological Properties
Globularity: 0.0590926	Sterimol/B1: 2.43248	Sterimol/B2: 3.5819	Sterimol/B3: 3.80968
Sterimol/B4: 6.90337	Sterimol/L: 17.0074

Surface and Volume Properties
Accessible surface: 506.664	Positive charged surface: 296.856	Negative charged surface: 204.239	Volume: 263.75
Hydrophobic surface: 236.754	Hydrophilic surface: 269.91

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.