MMsINC Database Search


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MMsINC code: MMs02725635

Type: Neutral
Formula: C₁₄H₁₄BrF₂N₃O

SMILES:

Brc1cc(C)c(NC(=O)Cn2nc(cc2C)C(F)F)cc1

InChI:

InChI=1/C14H14BrF2N3O/c1-8-5-10(15)3-4-11(8)18-13(21)7-20-9(2)6-12(19-20)14(16)17/h3-6,14H,7H2,1-2H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.923 kcal/mol

Physical Properties
Molecular Weight: 358.186 g/mol	logS: -3.9302	SlogP: 4.20064	Reactive groups: 0

Topological Properties
Globularity: 0.0792655	Sterimol/B1: 2.70287	Sterimol/B2: 3.07203	Sterimol/B3: 4.52816
Sterimol/B4: 6.75613	Sterimol/L: 15.5781

Surface and Volume Properties
Accessible surface: 549.746	Positive charged surface: 258.476	Negative charged surface: 291.27	Volume: 281
Hydrophobic surface: 425.861	Hydrophilic surface: 123.885

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