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MMsINC code: MMs02632613

Type: Neutral
Formula: C₁₃H₁₁BrN₂O

SMILES:

Brc1cc(\C=N\Cc2ccncc2)c(O)cc1

InChI:

InChI=1/C13H11BrN2O/c14-12-1-2-13(17)11(7-12)9-16-8-10-3-5-15-6-4-10/h1-7,9,17H,8H2/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4926 kcal/mol

Physical Properties
Molecular Weight: 291.148 g/mol	logS: -2.72396	SlogP: 3.4352	Reactive groups: 0

Topological Properties
Globularity: 0.0988998	Sterimol/B1: 2.86683	Sterimol/B2: 3.43118	Sterimol/B3: 4.56832
Sterimol/B4: 4.73176	Sterimol/L: 14.2431

Surface and Volume Properties
Accessible surface: 483.932	Positive charged surface: 284.698	Negative charged surface: 199.233	Volume: 241.125
Hydrophobic surface: 408.659	Hydrophilic surface: 75.273

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.