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MMsINC code: MMs00362171

Type: Neutral
Formula: C₁₆H₁₀BrNO₂

SMILES:

Brc1ccccc1\C=C/1\N=C(OC\1=O)c1ccccc1

InChI:

InChI=1/C16H10BrNO2/c17-13-9-5-4-8-12(13)10-14-16(19)20-15(18-14)11-6-2-1-3-7-11/h1-10H/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2728 kcal/mol

Physical Properties
Molecular Weight: 328.165 g/mol	logS: -6.1474	SlogP: 3.7936	Reactive groups: 0

Topological Properties
Globularity: 0.00359716	Sterimol/B1: 2.48468	Sterimol/B2: 2.48563	Sterimol/B3: 3.13074
Sterimol/B4: 7.20185	Sterimol/L: 14.7761

Surface and Volume Properties
Accessible surface: 504.747	Positive charged surface: 211.797	Negative charged surface: 292.949	Volume: 268.25
Hydrophobic surface: 424.951	Hydrophilic surface: 79.796

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

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Ions/Tautomers related molecules: no related molecules available.