MMsINC Database Search


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MMsINC code: MMs01295253

Type: Neutral
Formula: C₁₃H₇BrF₃NO

SMILES:

Brc1ccc(cc1)C(=O)Nc1ccc(F)c(F)c1F

InChI:

InChI=1/C13H7BrF3NO/c14-8-3-1-7(2-4-8)13(19)18-10-6-5-9(15)11(16)12(10)17/h1-6H,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8498 kcal/mol

Physical Properties
Molecular Weight: 330.103 g/mol	logS: -5.3302	SlogP: 4.1187	Reactive groups: 0

Topological Properties
Globularity: 0.0145022	Sterimol/B1: 2.13422	Sterimol/B2: 2.47073	Sterimol/B3: 2.88814
Sterimol/B4: 5.26228	Sterimol/L: 16.0033

Surface and Volume Properties
Accessible surface: 467.16	Positive charged surface: 164.354	Negative charged surface: 302.806	Volume: 235
Hydrophobic surface: 433.541	Hydrophilic surface: 33.619

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.