MMsINC Database Search


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MMsINC code: MMs00854327

Type: Neutral
Formula: C₁₄H₁₄BrNO

SMILES:

Brc1cc(C(O)c2ccccc2)c(NC)cc1

InChI:

InChI=1/C14H14BrNO/c1-16-13-8-7-11(15)9-12(13)14(17)10-5-3-2-4-6-10/h2-9,14,16-17H,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4907 kcal/mol

Physical Properties
Molecular Weight: 292.176 g/mol	logS: -3.81065	SlogP: 3.668	Reactive groups: 0

Topological Properties
Globularity: 0.172687	Sterimol/B1: 2.43308	Sterimol/B2: 3.24111	Sterimol/B3: 3.96483
Sterimol/B4: 8.97362	Sterimol/L: 11.4126

Surface and Volume Properties
Accessible surface: 464.661	Positive charged surface: 233.105	Negative charged surface: 231.556	Volume: 250.75
Hydrophobic surface: 423.297	Hydrophilic surface: 41.364

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.