MMsINC Database Search


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MMsINC code: MMs00995426

Type: Neutral
Formula: C₁₁H₁₀BrNO₂

SMILES:

Brc1cc(c2N(CC)C(=O)C(=O)c2c1)C

InChI:

InChI=1/C11H10BrNO2/c1-3-13-9-6(2)4-7(12)5-8(9)10(14)11(13)15/h4-5H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6717 kcal/mol

Physical Properties
Molecular Weight: 268.11 g/mol	logS: -3.5128	SlogP: 2.30672	Reactive groups: 0

Topological Properties
Globularity: 0.0854634	Sterimol/B1: 2.08363	Sterimol/B2: 3.69866	Sterimol/B3: 4.28697
Sterimol/B4: 5.7154	Sterimol/L: 12.2002

Surface and Volume Properties
Accessible surface: 412.19	Positive charged surface: 181.809	Negative charged surface: 230.382	Volume: 208.5
Hydrophobic surface: 301.602	Hydrophilic surface: 110.588

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.