MMsINC Database Search


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MMsINC code: MMs00397473

Type: Neutral
Formula: C₁₆H₁₈N₅S+

SMILES:

s1nc(c2ncnc(N3CC[NH+](CC3)C)c12)-c1ccccc1

InChI:

InChI=1/C16H17N5S/c1-20-7-9-21(10-8-20)16-15-14(17-11-18-16)13(19-22-15)12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7483 kcal/mol

Physical Properties
Molecular Weight: 312.421 g/mol	logS: -3.46086	SlogP: 1.088	Reactive groups: 0

Topological Properties
Globularity: 0.0426895	Sterimol/B1: 2.40671	Sterimol/B2: 2.91327	Sterimol/B3: 4.68684
Sterimol/B4: 6.09064	Sterimol/L: 17.3389

Surface and Volume Properties
Accessible surface: 537.092	Positive charged surface: 430.969	Negative charged surface: 106.124	Volume: 300.5
Hydrophobic surface: 404.266	Hydrophilic surface: 132.826

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

MMs00397474
ASINEX-ZINC04894913