MMsINC Database Search


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MMsINC code: MMs02023503

Type: Neutral
Formula: C₁₇H₁₃BrN₂O₂

SMILES:

Brc1cc(NC(=O)C(=O)c2c3c([nH]c2C)cccc3)ccc1

InChI:

InChI=1/C17H13BrN2O2/c1-10-15(13-7-2-3-8-14(13)19-10)16(21)17(22)20-12-6-4-5-11(18)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)=85.2375 kcal/mol

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

Topological Properties
Globularity: 0.0875807	Sterimol/B1: 2.20116	Sterimol/B2: 4.13362	Sterimol/B3: 4.62536
Sterimol/B4: 8.08363	Sterimol/L: 15.0953

Surface and Volume Properties
Accessible surface: 559.365	Positive charged surface: 249.28	Negative charged surface: 306.052	Volume: 295.5
Hydrophobic surface: 467.96	Hydrophilic surface: 91.405

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.