MMsINC Database Search


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MMsINC code: MMs00684795

Type: Neutral
Formula: C₁₇H₁₁BrN₄S

SMILES:

Brc1ccc(nc1)N\C=C(\C#N)/c1scc(n1)-c1ccccc1

InChI:

InChI=1/C17H11BrN4S/c18-14-6-7-16(21-10-14)20-9-13(8-19)17-22-15(11-23-17)12-4-2-1-3-5-12/h1-7,9-11H,(H,20,21)/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8948 kcal/mol

Physical Properties
Molecular Weight: 383.273 g/mol	logS: -4.84891	SlogP: 4.94418	Reactive groups: 0

Topological Properties
Globularity: 9.75351e-08	Sterimol/B1: 2.18236	Sterimol/B2: 2.18764	Sterimol/B3: 4.59371
Sterimol/B4: 4.94676	Sterimol/L: 20.1074

Surface and Volume Properties
Accessible surface: 598.312	Positive charged surface: 244.476	Negative charged surface: 353.836	Volume: 319.25
Hydrophobic surface: 479.185	Hydrophilic surface: 119.127

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.