MMsINC Database Search


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MMsINC code: MMs00186275

Type: Neutral
Formula: C₁₅H₁₄BrFN₂O

SMILES:

Brc1cc(F)c(NC(=O)c2ccc(N(C)C)cc2)cc1

InChI:

InChI=1/C15H14BrFN2O/c1-19(2)12-6-3-10(4-7-12)15(20)18-14-8-5-11(16)9-13(14)17/h3-9H,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0885 kcal/mol

Physical Properties
Molecular Weight: 337.192 g/mol	logS: -4.66765	SlogP: 3.9065	Reactive groups: 0

Topological Properties
Globularity: 0.0138813	Sterimol/B1: 2.31769	Sterimol/B2: 2.85007	Sterimol/B3: 2.96406
Sterimol/B4: 4.97404	Sterimol/L: 17.8665

Surface and Volume Properties
Accessible surface: 528.068	Positive charged surface: 283.064	Negative charged surface: 245.003	Volume: 279
Hydrophobic surface: 493.082	Hydrophilic surface: 34.986

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.