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MMsINC code: MMs01742650

Type: Tautomer
Formula: C₁₅H₁₂BrN₃

SMILES:

Brc1cc(\N=C\c2nc3c(n2C)cccc3)ccc1

InChI:

InChI=1/C15H12BrN3/c1-19-14-8-3-2-7-13(14)18-15(19)10-17-12-6-4-5-11(16)9-12/h2-10H,1H3/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9817 kcal/mol

Physical Properties
Molecular Weight: 314.186 g/mol	logS: -4.54554	SlogP: 4.4456	Reactive groups: 0

Topological Properties
Globularity: 0.0265784	Sterimol/B1: 2.08811	Sterimol/B2: 2.56645	Sterimol/B3: 4.22794
Sterimol/B4: 6.77948	Sterimol/L: 15.9472

Surface and Volume Properties
Accessible surface: 518.432	Positive charged surface: 264.485	Negative charged surface: 253.947	Volume: 269.625
Hydrophobic surface: 475.168	Hydrophilic surface: 43.264

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs01742649
IBS-ZINC00506961