MMsINC Database Search


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MMsINC code: MMs00694392

Type: Neutral
Formula: C₁₆H₁₁BrN₂O₃

SMILES:

Brc1ccccc1NC(=O)CN1C(=O)c2c(cccc2)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0864 kcal/mol

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

Topological Properties
Globularity: 0.0791702	Sterimol/B1: 2.95531	Sterimol/B2: 3.8715	Sterimol/B3: 5.31361
Sterimol/B4: 5.43755	Sterimol/L: 15.7465

Surface and Volume Properties
Accessible surface: 542.392	Positive charged surface: 245.948	Negative charged surface: 296.444	Volume: 284.625
Hydrophobic surface: 432.186	Hydrophilic surface: 110.206

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.