MMsINC Database Search


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MMsINC code: MMs01735514

Type: Tautomer
Formula: C₁₅H₁₀N₈S

SMILES:

S1c2n(N=C1c1nccnc1)c(nn2)Cn1c2c(nc1)cccc2

InChI:

InChI=1/C15H10N8S/c1-2-4-12-10(3-1)18-9-22(12)8-13-19-20-15-23(13)21-14(24-15)11-7-16-5-6-17-11/h1-7,9H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.14 kcal/mol

Physical Properties
Molecular Weight: 334.367 g/mol	logS: -2.96563	SlogP: 2.0481	Reactive groups: 0

Topological Properties
Globularity: 0.0689453	Sterimol/B1: 2.51085	Sterimol/B2: 3.09185	Sterimol/B3: 4.00173
Sterimol/B4: 8.9251	Sterimol/L: 14.2126

Surface and Volume Properties
Accessible surface: 523.608	Positive charged surface: 312.002	Negative charged surface: 211.605	Volume: 290.125
Hydrophobic surface: 372.241	Hydrophilic surface: 151.367

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs01735513
IBS-ZINC00383147