MMsINC Database Search


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MMsINC code: MMs01840347

Type: Neutral
Formula: C₉H₁₀BrN₃S

SMILES:

Brc1ccc(nc1)NC(=S)NCC=C

InChI:

InChI=1/C9H10BrN3S/c1-2-5-11-9(14)13-8-4-3-7(10)6-12-8/h2-4,6H,1,5H2,(H2,11,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3613 kcal/mol

Physical Properties
Molecular Weight: 272.17 g/mol	logS: -3.28457	SlogP: 2.3165	Reactive groups: 0

Topological Properties
Globularity: 0.01722	Sterimol/B1: 2.22544	Sterimol/B2: 3.15702	Sterimol/B3: 3.92626
Sterimol/B4: 3.97311	Sterimol/L: 15.8905

Surface and Volume Properties
Accessible surface: 450.111	Positive charged surface: 221.314	Negative charged surface: 228.797	Volume: 215.75
Hydrophobic surface: 288.056	Hydrophilic surface: 162.055

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.