MMsINC Database Search


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MMsINC code: MMs00088662

Type: Neutral
Formula: C₁₆H₁₀BrNO₂

SMILES:

Brc1ccc(cc1)C=1OC(=O)/C(/N=1)=C\c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3842 kcal/mol

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

Topological Properties
Globularity: 0.0162281	Sterimol/B1: 2.66195	Sterimol/B2: 2.70821	Sterimol/B3: 3.11936
Sterimol/B4: 4.38056	Sterimol/L: 17.7889

Surface and Volume Properties
Accessible surface: 514.409	Positive charged surface: 226.816	Negative charged surface: 287.593	Volume: 268.125
Hydrophobic surface: 448.744	Hydrophilic surface: 65.665

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.