MMsINC Database Search


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MMsINC code: MMs00997942

Type: Tautomer
Formula: C₁₅H₁₀N₄S

SMILES:

s1nnc(c1-c1[nH]c2c(n1)cccc2)-c1ccccc1

InChI:

InChI=1/C15H10N4S/c1-2-6-10(7-3-1)13-14(20-19-18-13)15-16-11-8-4-5-9-12(11)17-15/h1-9H,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9688 kcal/mol

Physical Properties
Molecular Weight: 278.339 g/mol	logS: -5.54849	SlogP: 3.7484	Reactive groups: 0

Topological Properties
Globularity: 0.0408835	Sterimol/B1: 2.52	Sterimol/B2: 2.88874	Sterimol/B3: 2.92198
Sterimol/B4: 8.44085	Sterimol/L: 13.3767

Surface and Volume Properties
Accessible surface: 476.559	Positive charged surface: 271.126	Negative charged surface: 205.434	Volume: 252.25
Hydrophobic surface: 404.247	Hydrophilic surface: 72.312

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

search links for this molecule:

Parent related molecule:

MMs00997941
CHEMDIV-ZINC06110589