MMsINC Database Search


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MMsINC code: MMs03251495

Type: Neutral
Formula: C₁₅H₁₃BrN₂O₂

SMILES:

Brc1cc(NC(=O)c2ccccc2NC(=O)C)ccc1

InChI:

InChI=1/C15H13BrN2O2/c1-10(19)17-14-8-3-2-7-13(14)15(20)18-12-6-4-5-11(16)9-12/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)=77.7962 kcal/mol

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

Topological Properties
Globularity: 0.0168635	Sterimol/B1: 2.294	Sterimol/B2: 2.56478	Sterimol/B3: 3.2956
Sterimol/B4: 8.928	Sterimol/L: 13.4159

Surface and Volume Properties
Accessible surface: 528.984	Positive charged surface: 251.946	Negative charged surface: 277.038	Volume: 273
Hydrophobic surface: 461.627	Hydrophilic surface: 67.357

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.