MMsINC Database Search


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MMsINC code: MMs00796849

Type: Neutral
Formula: C₁₇H₁₃BrN₂O₃

SMILES:

Brc1cc2c(cc1)C(=O)N(CC(=O)Nc1ccccc1C)C2=O

InChI:

InChI=1/C17H13BrN2O3/c1-10-4-2-3-5-14(10)19-15(21)9-20-16(22)12-7-6-11(18)8-13(12)17(20)23/h2-8H,9H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2776 kcal/mol

Physical Properties
Molecular Weight: 373.206 g/mol	logS: -5.18202	SlogP: 2.99222	Reactive groups: 0

Topological Properties
Globularity: 0.0646404	Sterimol/B1: 2.25673	Sterimol/B2: 3.8286	Sterimol/B3: 4.245
Sterimol/B4: 6.67616	Sterimol/L: 17.268

Surface and Volume Properties
Accessible surface: 565.744	Positive charged surface: 265.003	Negative charged surface: 300.741	Volume: 301
Hydrophobic surface: 456.322	Hydrophilic surface: 109.422

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.