MMsINC Database Search


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MMsINC code: MMs00066812

Type: Neutral
Formula: C₁₅H₁₄BrNO

SMILES:

Brc1cc(C)c(NC(=O)c2ccccc2C)cc1

InChI:

InChI=1/C15H14BrNO/c1-10-5-3-4-6-13(10)15(18)17-14-8-7-12(16)9-11(14)2/h3-9H,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9541 kcal/mol

Physical Properties
Molecular Weight: 304.187 g/mol	logS: -5.07965	SlogP: 4.31824	Reactive groups: 0

Topological Properties
Globularity: 0.0218576	Sterimol/B1: 2.07577	Sterimol/B2: 2.53715	Sterimol/B3: 2.95592
Sterimol/B4: 6.69988	Sterimol/L: 15.3975

Surface and Volume Properties
Accessible surface: 491.269	Positive charged surface: 231.071	Negative charged surface: 260.198	Volume: 261.875
Hydrophobic surface: 468.351	Hydrophilic surface: 22.918

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.