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MMsINC code: MMs00662992

Type: Neutral
Formula: C₁₅H₁₅N₄S+

SMILES:

S=C(Nc1ccccc1)Nc1[nH+]c2c(n1C)cccc2

InChI:

InChI=1/C15H14N4S/c1-19-13-10-6-5-9-12(13)17-14(19)18-15(20)16-11-7-3-2-4-8-11/h2-10H,1H3,(H2,16,17,18,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.3164 kcal/mol

Physical Properties
Molecular Weight: 283.379 g/mol	logS: -5.35975	SlogP: 3.1605	Reactive groups: 0

Topological Properties
Globularity: 0.01218	Sterimol/B1: 1.97012	Sterimol/B2: 2.40179	Sterimol/B3: 3.07779
Sterimol/B4: 6.99659	Sterimol/L: 17.3346

Surface and Volume Properties
Accessible surface: 522.075	Positive charged surface: 311.138	Negative charged surface: 210.937	Volume: 276.625
Hydrophobic surface: 388.058	Hydrophilic surface: 134.017

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

MMs00662993
CHEMBRIDGE-ZINC01114868