MMsINC Database Search


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MMsINC code: MMs02427804

Type: Tautomer
Formula: C₁₇H₂₀N₆S

SMILES:

S=C(Nc1ccc(cc1)/C(=N/NC(N)=N)/CC)Nc1ccccc1

InChI:

InChI=1/C17H20N6S/c1-2-15(22-23-16(18)19)12-8-10-14(11-9-12)21-17(24)20-13-6-4-3-5-7-13/h3-11H,2H2,1H3,(H4,18,19,23)(H2,20,21,24)/b22-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.16 kcal/mol

Physical Properties
Molecular Weight: 340.455 g/mol	logS: -5.50996	SlogP: 3.09267	Reactive groups: 0

Topological Properties
Globularity: 0.0463192	Sterimol/B1: 3.29641	Sterimol/B2: 3.69886	Sterimol/B3: 4.10918
Sterimol/B4: 5.96231	Sterimol/L: 19.7466

Surface and Volume Properties
Accessible surface: 617.657	Positive charged surface: 377.725	Negative charged surface: 239.932	Volume: 327
Hydrophobic surface: 367.349	Hydrophilic surface: 250.308

Pharmacophoric Properties
Hydrogen bond donors: 5	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

search links for this molecule:

Parent related molecule:

MMs02427803
NCID-ZINC05011648