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MMsINC code: MMs01732177

Type: Neutral
Formula: C₁₃H₁₂N₃S+

SMILES:

Sc1[nH+]c2c(n1Cc1ccccc1)ccnc2

InChI:

InChI=1/C13H11N3S/c17-13-15-11-8-14-7-6-12(11)16(13)9-10-4-2-1-3-5-10/h1-8H,9H2,(H,15,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.945 kcal/mol

Physical Properties
Molecular Weight: 242.326 g/mol	logS: -3.80368	SlogP: 2.4538	Reactive groups: 0

Topological Properties
Globularity: 0.155054	Sterimol/B1: 2.68639	Sterimol/B2: 3.31128	Sterimol/B3: 4.69706
Sterimol/B4: 6.03049	Sterimol/L: 12.7107

Surface and Volume Properties
Accessible surface: 444.395	Positive charged surface: 286.736	Negative charged surface: 157.659	Volume: 235.875
Hydrophobic surface: 296.754	Hydrophilic surface: 147.641

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

MMs01732178
IBS-ZINC00197745