MMsINC Database Search


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MMsINC code: MMs00602838

Type: Neutral
Formula: C₁₀H₈BrNO₂

SMILES:

Brc1cc2c(N(CC2=O)C(=O)C)cc1

InChI:

InChI=1/C10H8BrNO2/c1-6(13)12-5-10(14)8-4-7(11)2-3-9(8)12/h2-4H,5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0868 kcal/mol

Physical Properties
Molecular Weight: 254.083 g/mol	logS: -3.03248	SlogP: 1.9983	Reactive groups: 0

Topological Properties
Globularity: 0.0230193	Sterimol/B1: 2.37524	Sterimol/B2: 2.38284	Sterimol/B3: 3.30851
Sterimol/B4: 5.58254	Sterimol/L: 12.7274

Surface and Volume Properties
Accessible surface: 393.538	Positive charged surface: 175.186	Negative charged surface: 218.352	Volume: 194
Hydrophobic surface: 303.656	Hydrophilic surface: 89.882

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.