MMsINC Database Search


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MMsINC code: MMs00845041

Type: Neutral
Formula: C₁₅H₁₂N₃S+

SMILES:

s1c2c(nc1Cc1[nH+]c3n(c1)C=CC=C3)cccc2

InChI:

InChI=1/C15H11N3S/c1-2-6-13-12(5-1)17-15(19-13)9-11-10-18-8-4-3-7-14(18)16-11/h1-8,10H,9H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9489 kcal/mol

Physical Properties
Molecular Weight: 266.348 g/mol	logS: -3.06411	SlogP: 3.00017	Reactive groups: 0

Topological Properties
Globularity: 0.00369996	Sterimol/B1: 2.37206	Sterimol/B2: 2.37346	Sterimol/B3: 2.72688
Sterimol/B4: 6.29181	Sterimol/L: 15.6863

Surface and Volume Properties
Accessible surface: 490.903	Positive charged surface: 311.489	Negative charged surface: 179.414	Volume: 252.75
Hydrophobic surface: 422.384	Hydrophilic surface: 68.519

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

MMs00845042
CHEMDIV-ZINC00238328