MMsINC Database Search


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MMsINC code: MMs02153728

Type: Neutral
Formula: C₁₇H₁₄BrFN₂O

SMILES:

Brc1cc(F)ccc1NC(=O)c1[nH]c2c(cc(cc2C)C)c1

InChI:

InChI=1/C17H14BrFN2O/c1-9-5-10(2)16-11(6-9)7-15(20-16)17(22)21-14-4-3-12(19)8-13(14)18/h3-8,20H,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3523 kcal/mol

Physical Properties
Molecular Weight: 361.214 g/mol	logS: -5.81745	SlogP: 4.93864	Reactive groups: 0

Topological Properties
Globularity: 0.0146839	Sterimol/B1: 2.86806	Sterimol/B2: 2.91251	Sterimol/B3: 3.00747
Sterimol/B4: 6.09566	Sterimol/L: 17.3519

Surface and Volume Properties
Accessible surface: 560.08	Positive charged surface: 250.81	Negative charged surface: 303.642	Volume: 295.375
Hydrophobic surface: 513.162	Hydrophilic surface: 46.918

Pharmacophoric Properties
Hydrogen bond donors: 2	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.