MMsINC Database Search


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MMsINC code: MMs00660510

Type: Neutral
Formula: C₁₆H₁₁BrN₂O₂

SMILES:

Brc1ccc(NC(=O)C2=CC(=O)Nc3c2cccc3)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.624 kcal/mol

Physical Properties
Molecular Weight: 343.18 g/mol	logS: -5.3116	SlogP: 3.4233	Reactive groups: 0

Topological Properties
Globularity: 0.0124523	Sterimol/B1: 2.25	Sterimol/B2: 2.54995	Sterimol/B3: 2.95199
Sterimol/B4: 7.86519	Sterimol/L: 16.2288

Surface and Volume Properties
Accessible surface: 507.232	Positive charged surface: 222.573	Negative charged surface: 284.66	Volume: 275.25
Hydrophobic surface: 403.865	Hydrophilic surface: 103.367

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.