MMsINC Database Search


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MMsINC code: MMs02463829

Type: Neutral
Formula: C₁₇H₁₄BrN₅S

SMILES:

Brc1ccc(N=Nc2c(nn(C(=S)N)c2C)-c2ccccc2)cc1

InChI:

InChI=1/C17H14BrN5S/c1-11-15(21-20-14-9-7-13(18)8-10-14)16(22-23(11)17(19)24)12-5-3-2-4-6-12/h2-10H,1H3,(H2,19,24)/b21-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.157 kcal/mol

Physical Properties
Molecular Weight: 400.304 g/mol	logS: -6.7946	SlogP: 5.12812	Reactive groups: 0

Topological Properties
Globularity: 0.0319844	Sterimol/B1: 2.23395	Sterimol/B2: 2.75246	Sterimol/B3: 3.15541
Sterimol/B4: 9.40876	Sterimol/L: 16.8038

Surface and Volume Properties
Accessible surface: 592.239	Positive charged surface: 266.726	Negative charged surface: 325.513	Volume: 331.375
Hydrophobic surface: 444.802	Hydrophilic surface: 147.437

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.