MMsINC Database Search


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MMsINC code: MMs00598223

Type: Neutral
Formula: C₁₄H₁₃BrN₂O₂

SMILES:

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

InChI:

InChI=1/C14H13BrN2O2/c1-2-19-12-6-3-10(4-7-12)14(18)17-13-8-5-11(15)9-16-13/h3-9H,2H2,1H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.917 kcal/mol

Physical Properties
Molecular Weight: 321.174 g/mol	logS: -3.87597	SlogP: 3.4951	Reactive groups: 0

Topological Properties
Globularity: 0.00559944	Sterimol/B1: 2.39461	Sterimol/B2: 2.43586	Sterimol/B3: 3.32456
Sterimol/B4: 4.94734	Sterimol/L: 18.5615

Surface and Volume Properties
Accessible surface: 523.22	Positive charged surface: 277.887	Negative charged surface: 245.333	Volume: 265.25
Hydrophobic surface: 439.477	Hydrophilic surface: 83.743

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.