MMsINC Database Search


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MMsINC code: MMs03903373

Type: Neutral
Formula: C₁₅H₁₃BrN₆

SMILES:

Brc1cc(ccc1)C1n2nnnc2NC(C1)c1cccnc1

InChI:

InChI=1/C15H13BrN6/c16-12-5-1-3-10(7-12)14-8-13(11-4-2-6-17-9-11)18-15-19-20-21-22(14)15/h1-7,9,13-14H,8H2,(H,18,19,21)/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2591 kcal/mol

Physical Properties
Molecular Weight: 357.215 g/mol	logS: -3.34633	SlogP: 3.1679	Reactive groups: 0

Topological Properties
Globularity: 0.17558	Sterimol/B1: 2.4588	Sterimol/B2: 3.89833	Sterimol/B3: 4.10725
Sterimol/B4: 6.95464	Sterimol/L: 13.9925

Surface and Volume Properties
Accessible surface: 520.845	Positive charged surface: 241.591	Negative charged surface: 246.539	Volume: 287.625
Hydrophobic surface: 426.748	Hydrophilic surface: 94.097

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.