MMsINC Database Search


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MMsINC code: MMs00294148

Type: Tautomer
Formula: C₁₇H₁₁N₅S

SMILES:

s1cccc1-c1n[nH]cc1\C=C(\C#N)/c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C17H11N5S/c18-9-11(17-20-13-4-1-2-5-14(13)21-17)8-12-10-19-22-16(12)15-6-3-7-23-15/h1-8,10H,(H,19,22)(H,20,21)/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6759 kcal/mol

Physical Properties
Molecular Weight: 317.376 g/mol	logS: -4.72441	SlogP: 4.07868	Reactive groups: 0

Topological Properties
Globularity: 0.0147716	Sterimol/B1: 2.49047	Sterimol/B2: 3.3739	Sterimol/B3: 5.0123
Sterimol/B4: 6.50598	Sterimol/L: 15.5727

Surface and Volume Properties
Accessible surface: 553.221	Positive charged surface: 272.107	Negative charged surface: 281.114	Volume: 290
Hydrophobic surface: 378.707	Hydrophilic surface: 174.514

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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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Parent related molecule:

MMs00294147
ASINEX-ZINC03903772