MMsINC Database Search


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MMsINC code: MMs00553394

Type: Neutral
Formula: C₁₆H₁₁BrN₂O

SMILES:

Brc1cc(\N=C/c2ccccc2O)c2ncccc2c1

InChI:

InChI=1/C16H11BrN2O/c17-13-8-11-5-3-7-18-16(11)14(9-13)19-10-12-4-1-2-6-15(12)20/h1-10,20H/b19-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.188 kcal/mol

Physical Properties
Molecular Weight: 327.181 g/mol	logS: -4.6266	SlogP: 4.4535	Reactive groups: 0

Topological Properties
Globularity: 0.152793	Sterimol/B1: 2.097	Sterimol/B2: 4.24152	Sterimol/B3: 5.41926
Sterimol/B4: 5.94004	Sterimol/L: 13.1631

Surface and Volume Properties
Accessible surface: 483.059	Positive charged surface: 251.306	Negative charged surface: 228.12	Volume: 268.125
Hydrophobic surface: 392.458	Hydrophilic surface: 90.601

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.