MMsINC Database Search


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MMsINC code: MMs02023349

Type: Neutral
Formula: C₁₆H₁₁BrN₂O₂

SMILES:

Brc1cc(NC(=O)C(=O)c2c3c([nH]c2)cccc3)ccc1

InChI:

InChI=1/C16H11BrN2O2/c17-10-4-3-5-11(8-10)19-16(21)15(20)13-9-18-14-7-2-1-6-12(13)14/h1-9,18H,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8106 kcal/mol

Physical Properties
Molecular Weight: 343.18 g/mol	logS: -5.06651	SlogP: 3.7518	Reactive groups: 0

Topological Properties
Globularity: 0.0131898	Sterimol/B1: 2.40627	Sterimol/B2: 2.88774	Sterimol/B3: 3.07601
Sterimol/B4: 6.49268	Sterimol/L: 16.7094

Surface and Volume Properties
Accessible surface: 529.916	Positive charged surface: 231.478	Negative charged surface: 292.823	Volume: 276
Hydrophobic surface: 414.463	Hydrophilic surface: 115.453

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.