MMsINC Database Search


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MMsINC code: MMs00585092

Type: Neutral
Formula: C₁₆H₁₀BrNO₂

SMILES:

Brc1cc(ccc1)C=1OC(=O)/C(/N=1)=C/c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0734 kcal/mol

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

Topological Properties
Globularity: 0.000482589	Sterimol/B1: 2.12794	Sterimol/B2: 2.32012	Sterimol/B3: 3.98644
Sterimol/B4: 7.85741	Sterimol/L: 14.8274

Surface and Volume Properties
Accessible surface: 510.012	Positive charged surface: 209.105	Negative charged surface: 300.906	Volume: 270
Hydrophobic surface: 429.934	Hydrophilic surface: 80.078

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.