MMsINC Database Search


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MMsINC code: MMs02023504

Type: Neutral
Formula: C₁₇H₁₃BrN₂O₂

SMILES:

Brc1ccc(NC(=O)C(=O)c2c3c([nH]c2C)cccc3)cc1

InChI:

InChI=1/C17H13BrN2O2/c1-10-15(13-4-2-3-5-14(13)19-10)16(21)17(22)20-12-8-6-11(18)7-9-12/h2-9,19H,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8185 kcal/mol

Physical Properties
Molecular Weight: 357.207 g/mol	logS: -5.3799	SlogP: 4.06022	Reactive groups: 0

Topological Properties
Globularity: 0.090445	Sterimol/B1: 2.22946	Sterimol/B2: 3.90036	Sterimol/B3: 4.54652
Sterimol/B4: 8.31732	Sterimol/L: 16.3469

Surface and Volume Properties
Accessible surface: 560	Positive charged surface: 247.5	Negative charged surface: 307.836	Volume: 295.125
Hydrophobic surface: 466.046	Hydrophilic surface: 93.954

Pharmacophoric Properties
Hydrogen bond donors: 2	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.