MMsINC Database Search


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MMsINC code: MMs00725006

Type: Neutral
Formula: C₁₇H₁₄BrFN₂O₂

SMILES:

Brc1cc(NC(=O)C2CC(=O)N(C2)c2ccc(F)cc2)ccc1

InChI:

InChI=1/C17H14BrFN2O2/c18-12-2-1-3-14(9-12)20-17(23)11-8-16(22)21(10-11)15-6-4-13(19)5-7-15/h1-7,9,11H,8,10H2,(H,20,23)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8529 kcal/mol

Physical Properties
Molecular Weight: 377.213 g/mol	logS: -4.65002	SlogP: 3.5798	Reactive groups: 0

Topological Properties
Globularity: 0.0865237	Sterimol/B1: 3.47781	Sterimol/B2: 3.95305	Sterimol/B3: 5.4229
Sterimol/B4: 5.64227	Sterimol/L: 16.0685

Surface and Volume Properties
Accessible surface: 564.132	Positive charged surface: 263.946	Negative charged surface: 300.186	Volume: 301.25
Hydrophobic surface: 500.282	Hydrophilic surface: 63.85

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.