MMsINC Database Search


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MMsINC code: MMs01369569

Type: Neutral
Formula: C₁₄H₁₀BrFN₂O₃

SMILES:

Brc1cc(cnc1)C(OCC(=O)Nc1ccc(F)cc1)=O

InChI:

InChI=1/C14H10BrFN2O3/c15-10-5-9(6-17-7-10)14(20)21-8-13(19)18-12-3-1-11(16)2-4-12/h1-7H,8H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6648 kcal/mol

Physical Properties
Molecular Weight: 353.147 g/mol	logS: -3.89027	SlogP: 2.7787	Reactive groups: 0

Topological Properties
Globularity: 0.0129219	Sterimol/B1: 2.13584	Sterimol/B2: 3.1982	Sterimol/B3: 3.22417
Sterimol/B4: 4.77034	Sterimol/L: 18.5019

Surface and Volume Properties
Accessible surface: 540.148	Positive charged surface: 273.147	Negative charged surface: 267.002	Volume: 270.625
Hydrophobic surface: 440.771	Hydrophilic surface: 99.377

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.