MMsINC Database Search


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MMsINC code: MMs02860743

Type: Neutral
Formula: C₁₇H₁₄BrN₃

SMILES:

BrC(C)c1nc(nc(n1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C17H14BrN3/c1-12(18)15-19-16(13-8-4-2-5-9-13)21-17(20-15)14-10-6-3-7-11-14/h2-12H,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7183 kcal/mol

Physical Properties
Molecular Weight: 340.224 g/mol	logS: -7.04764	SlogP: 4.757	Reactive groups: 0

Topological Properties
Globularity: 0.0274768	Sterimol/B1: 2.2438	Sterimol/B2: 2.56783	Sterimol/B3: 4.87168
Sterimol/B4: 9.6611	Sterimol/L: 14.6389

Surface and Volume Properties
Accessible surface: 556.162	Positive charged surface: 261.924	Negative charged surface: 283.127	Volume: 296.625
Hydrophobic surface: 427.097	Hydrophilic surface: 129.065

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.