MMsINC Database Search


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MMsINC code: MMs02734019

Type: Neutral
Formula: C₁₃H₁₀BrF₂NO

SMILES:

Brc1cc(CNc2cc(F)c(F)cc2)c(O)cc1

InChI:

InChI=1/C13H10BrF2NO/c14-9-1-4-13(18)8(5-9)7-17-10-2-3-11(15)12(16)6-10/h1-6,17-18H,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0409 kcal/mol

Physical Properties
Molecular Weight: 314.129 g/mol	logS: -4.26764	SlogP: 4.3114	Reactive groups: 0

Topological Properties
Globularity: 0.110144	Sterimol/B1: 2.37154	Sterimol/B2: 3.30086	Sterimol/B3: 4.87371
Sterimol/B4: 5.29988	Sterimol/L: 14.4951

Surface and Volume Properties
Accessible surface: 477.888	Positive charged surface: 202.8	Negative charged surface: 275.088	Volume: 239.25
Hydrophobic surface: 418.782	Hydrophilic surface: 59.106

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.