MMsINC Database Search


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MMsINC code: MMs00845504

Type: Neutral
Formula: C₁₃H₁₁BrN₂O₂

SMILES:

Brc1ccc(nc1)NC(=O)c1ccc(OC)cc1

InChI:

InChI=1/C13H11BrN2O2/c1-18-11-5-2-9(3-6-11)13(17)16-12-7-4-10(14)8-15-12/h2-8H,1H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0508 kcal/mol

Physical Properties
Molecular Weight: 307.147 g/mol	logS: -3.54876	SlogP: 3.105	Reactive groups: 0

Topological Properties
Globularity: 0.003936	Sterimol/B1: 2.3547	Sterimol/B2: 2.39407	Sterimol/B3: 2.9282
Sterimol/B4: 5.21931	Sterimol/L: 17.6143

Surface and Volume Properties
Accessible surface: 497.897	Positive charged surface: 272.138	Negative charged surface: 225.76	Volume: 247
Hydrophobic surface: 433.765	Hydrophilic surface: 64.132

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.