MMsINC Database Search


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MMsINC code: MMs00829287

Type: Tautomer
Formula: C₁₃H₁₁N₇S

SMILES:

S(Cc1[nH]c2c(n1)cccc2)c1[nH]c2ncnc(N)c2n1

InChI:

InChI=1/C13H11N7S/c14-11-10-12(16-6-15-11)20-13(19-10)21-5-9-17-7-3-1-2-4-8(7)18-9/h1-4,6H,5H2,(H,17,18)(H3,14,15,16,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8872 kcal/mol

Physical Properties
Molecular Weight: 297.346 g/mol	logS: -5.14664	SlogP: 2.3701	Reactive groups: 0

Topological Properties
Globularity: 0.0437619	Sterimol/B1: 3.29889	Sterimol/B2: 4.24223	Sterimol/B3: 4.31978
Sterimol/B4: 4.61174	Sterimol/L: 17.7741

Surface and Volume Properties
Accessible surface: 526.569	Positive charged surface: 339.612	Negative charged surface: 186.957	Volume: 259.25
Hydrophobic surface: 250.46	Hydrophilic surface: 276.109

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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:

MMs00829286
CHEMDIV-ZINC00029038