MMsINC Database Search


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MMsINC code: MMs00262631

Type: Neutral
Formula: C₁₁H₆BrNO₂

SMILES:

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

InChI:

InChI=1/C11H6BrNO2/c1-2-5-13-9-4-3-7(12)6-8(9)10(14)11(13)15/h1,3-4,6H,5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8714 kcal/mol

Physical Properties
Molecular Weight: 264.078 g/mol	logS: -3.94377	SlogP: 1.61161	Reactive groups: 0

Topological Properties
Globularity: 0.115468	Sterimol/B1: 2.35003	Sterimol/B2: 2.93657	Sterimol/B3: 4.28135
Sterimol/B4: 6.26423	Sterimol/L: 12.4177

Surface and Volume Properties
Accessible surface: 418.582	Positive charged surface: 145.173	Negative charged surface: 273.409	Volume: 203.25
Hydrophobic surface: 303.215	Hydrophilic surface: 115.367

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.