MMsINC Database Search


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MMsINC code: MMs00189005

Type: Neutral
Formula: C₁₇H₁₅BrN₂O₂

SMILES:

Brc1ccccc1NC(=O)C1CC(=O)N(C1)c1ccccc1

InChI:

InChI=1/C17H15BrN2O2/c18-14-8-4-5-9-15(14)19-17(22)12-10-16(21)20(11-12)13-6-2-1-3-7-13/h1-9,12H,10-11H2,(H,19,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6494 kcal/mol

Physical Properties
Molecular Weight: 359.223 g/mol	logS: -4.35504	SlogP: 3.4407	Reactive groups: 0

Topological Properties
Globularity: 0.08743	Sterimol/B1: 3.20167	Sterimol/B2: 3.64329	Sterimol/B3: 3.88321
Sterimol/B4: 6.50314	Sterimol/L: 15.9022

Surface and Volume Properties
Accessible surface: 549.09	Positive charged surface: 269.93	Negative charged surface: 279.16	Volume: 298.75
Hydrophobic surface: 494.922	Hydrophilic surface: 54.168

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.