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MMsINC code: MMs02574422

Type: Neutral
Formula: C₁₃H₁₂N₄S

SMILES:

S\C(=N\N=C\c1ncccc1)\Nc1ccccc1

InChI:

InChI=1/C13H12N4S/c18-13(16-11-6-2-1-3-7-11)17-15-10-12-8-4-5-9-14-12/h1-10H,(H2,16,17,18)/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4782 kcal/mol

Physical Properties
Molecular Weight: 256.333 g/mol	logS: -3.62808	SlogP: 2.8134	Reactive groups: 0

Topological Properties
Globularity: 0.0151202	Sterimol/B1: 2.68316	Sterimol/B2: 2.82325	Sterimol/B3: 3.29604
Sterimol/B4: 4.46954	Sterimol/L: 16.7343

Surface and Volume Properties
Accessible surface: 496.266	Positive charged surface: 297.809	Negative charged surface: 198.457	Volume: 243.5
Hydrophobic surface: 371.848	Hydrophilic surface: 124.418

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Ions/Tautomers related molecules: no related molecules available.