MMsINC Database Search


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MMsINC code: MMs00277391

Type: Neutral
Formula: C₁₁H₈BrNO₂

SMILES:

Brc1cc2c(N(CC=C)C(=O)C2=O)cc1

InChI:

InChI=1/C11H8BrNO2/c1-2-5-13-9-4-3-7(12)6-8(9)10(14)11(13)15/h2-4,6H,1,5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3302 kcal/mol

Physical Properties
Molecular Weight: 266.094 g/mol	logS: -3.52135	SlogP: 2.1644	Reactive groups: 0

Topological Properties
Globularity: 0.0695295	Sterimol/B1: 2.39102	Sterimol/B2: 3.53491	Sterimol/B3: 3.57563
Sterimol/B4: 5.63992	Sterimol/L: 13.1883

Surface and Volume Properties
Accessible surface: 417.723	Positive charged surface: 169.007	Negative charged surface: 248.715	Volume: 206.625
Hydrophobic surface: 271.29	Hydrophilic surface: 146.433

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.