MMsINC Database Search


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MMsINC code: MMs02122954

Type: Neutral
Formula: C₇H₈BrNO

SMILES:

Brc1cc(ccc1)CON

InChI:

InChI=1/C7H8BrNO/c8-7-3-1-2-6(4-7)5-10-9/h1-4H,5,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.596 kcal/mol

Physical Properties
Molecular Weight: 202.051 g/mol	logS: -2.67739	SlogP: 2.1058	Reactive groups: 0

Topological Properties
Globularity: 0.0592754	Sterimol/B1: 2.42581	Sterimol/B2: 2.57343	Sterimol/B3: 2.76699
Sterimol/B4: 6.2018	Sterimol/L: 10.9319

Surface and Volume Properties
Accessible surface: 358.564	Positive charged surface: 167.854	Negative charged surface: 190.71	Volume: 155.875
Hydrophobic surface: 275.05	Hydrophilic surface: 83.514

Pharmacophoric Properties
Hydrogen bond donors: 1	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.