MMsINC Database Search


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MMsINC code: MMs02427765

Type: Neutral
Formula: C₁₆H₁₉N₆S+

SMILES:

S=C(Nc1ccc(cc1)/C(=N\NC(=[NH2+])N)/C)Nc1ccccc1

InChI:

InChI=1/C16H18N6S/c1-11(21-22-15(17)18)12-7-9-14(10-8-12)20-16(23)19-13-5-3-2-4-6-13/h2-10H,1H3,(H4,17,18,22)(H2,19,20,23)/p+1/b21-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.2775 kcal/mol

Physical Properties
Molecular Weight: 327.436 g/mol	logS: -5.2838	SlogP: 0.8829	Reactive groups: 0

Topological Properties
Globularity: 0.0254699	Sterimol/B1: 3.30227	Sterimol/B2: 3.3452	Sterimol/B3: 3.59999
Sterimol/B4: 6.91532	Sterimol/L: 18.7746

Surface and Volume Properties
Accessible surface: 616.23	Positive charged surface: 384.43	Negative charged surface: 231.8	Volume: 318.875
Hydrophobic surface: 380.287	Hydrophilic surface: 235.943

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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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Ions/Tautomers related molecules

MMs02427766
NCID-ZINC05011568