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MMsINC code: MMs01728279

Type: Tautomer
Formula: C₁₅H₁₃N₃S

SMILES:

S(Cc1ncccc1)c1[nH]c(cn1)-c1ccccc1

InChI:

InChI=1/C15H13N3S/c1-2-6-12(7-3-1)14-10-17-15(18-14)19-11-13-8-4-5-9-16-13/h1-10H,11H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1651 kcal/mol

Physical Properties
Molecular Weight: 267.356 g/mol	logS: -4.6701	SlogP: 4.0304	Reactive groups: 0

Topological Properties
Globularity: 0.0295553	Sterimol/B1: 3.47245	Sterimol/B2: 3.56673	Sterimol/B3: 3.80257
Sterimol/B4: 4.34087	Sterimol/L: 18.1547

Surface and Volume Properties
Accessible surface: 520.505	Positive charged surface: 311.538	Negative charged surface: 208.968	Volume: 260
Hydrophobic surface: 422.352	Hydrophilic surface: 98.153

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

MMs01728278
IBS-ZINC00002874