MMsINC Database Search


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MMsINC code: MMs00061954

Type: Neutral
Formula: C₁₅H₁₃BrN₂O₂

SMILES:

Brc1ccc(cc1)C(=O)Nc1ccc(NC(=O)C)cc1

InChI:

InChI=1/C15H13BrN2O2/c1-10(19)17-13-6-8-14(9-7-13)18-15(20)11-2-4-12(16)5-3-11/h2-9H,1H3,(H,17,19)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9636 kcal/mol

Physical Properties
Molecular Weight: 333.185 g/mol	logS: -4.65471	SlogP: 3.6598	Reactive groups: 0

Topological Properties
Globularity: 0.0151731	Sterimol/B1: 2.65107	Sterimol/B2: 2.82504	Sterimol/B3: 3.27782
Sterimol/B4: 4.6112	Sterimol/L: 18.7777

Surface and Volume Properties
Accessible surface: 529.844	Positive charged surface: 250.24	Negative charged surface: 279.604	Volume: 271.5
Hydrophobic surface: 442.56	Hydrophilic surface: 87.284

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.