MMsINC Database Search


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MMsINC code: MMs00183603

Type: Neutral
Formula: C₁₇H₁₄BrFN₂O₂

SMILES:

Brc1ccc(N2CC(CC2=O)C(=O)Nc2ccccc2F)cc1

InChI:

InChI=1/C17H14BrFN2O2/c18-12-5-7-13(8-6-12)21-10-11(9-16(21)22)17(23)20-15-4-2-1-3-14(15)19/h1-8,11H,9-10H2,(H,20,23)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3178 kcal/mol

Physical Properties
Molecular Weight: 377.213 g/mol	logS: -4.65002	SlogP: 3.5798	Reactive groups: 0

Topological Properties
Globularity: 0.0845905	Sterimol/B1: 2.62846	Sterimol/B2: 3.41452	Sterimol/B3: 3.97991
Sterimol/B4: 7.1801	Sterimol/L: 17.2097

Surface and Volume Properties
Accessible surface: 565.23	Positive charged surface: 266.453	Negative charged surface: 298.777	Volume: 303
Hydrophobic surface: 503.646	Hydrophilic surface: 61.584

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.