MMsINC Database Search


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MMsINC code: MMs00795570

Type: Neutral
Formula: C₁₆H₁₁BrN₂O₃

SMILES:

Brc1cc2c(cc1)C(=O)N(CC(=O)Nc1ccccc1)C2=O

InChI:

InChI=1/C16H11BrN2O3/c17-10-6-7-12-13(8-10)16(22)19(15(12)21)9-14(20)18-11-4-2-1-3-5-11/h1-8H,9H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1697 kcal/mol

Physical Properties
Molecular Weight: 359.179 g/mol	logS: -5.02155	SlogP: 2.6838	Reactive groups: 0

Topological Properties
Globularity: 0.0730328	Sterimol/B1: 3.07919	Sterimol/B2: 3.27913	Sterimol/B3: 4.7322
Sterimol/B4: 5.54993	Sterimol/L: 17.0211

Surface and Volume Properties
Accessible surface: 543.197	Positive charged surface: 248.221	Negative charged surface: 294.975	Volume: 284.5
Hydrophobic surface: 420.409	Hydrophilic surface: 122.788

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.