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MMsINC code: MMs02070116

Type: Neutral
Formula: C₁₉H₁₆N₅S+

SMILES:

S(Cc1ncccc1)c1nnc(cc1)-c1ccc(-n2cc[nH+]c2)cc1

InChI:

InChI=1/C19H15N5S/c1-2-10-21-16(3-1)13-25-19-9-8-18(22-23-19)15-4-6-17(7-5-15)24-12-11-20-14-24/h1-12,14H,13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3408 kcal/mol

Physical Properties
Molecular Weight: 346.438 g/mol	logS: -4.80778	SlogP: 3.7021	Reactive groups: 0

Topological Properties
Globularity: 0.0175996	Sterimol/B1: 2.33546	Sterimol/B2: 3.89632	Sterimol/B3: 4.5174
Sterimol/B4: 4.71089	Sterimol/L: 22.2142

Surface and Volume Properties
Accessible surface: 621.61	Positive charged surface: 402.948	Negative charged surface: 214.212	Volume: 333.125
Hydrophobic surface: 420.384	Hydrophilic surface: 201.226

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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

MMs02070117
IFLAB-ZINC05143187