MMsINC Database Search


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MMsINC code: MMs02697921

Type: Neutral
Formula: C₁₄H₁₃BrN₂O₂

SMILES:

Brc1ccc(nc1C)NC(=O)c1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9122 kcal/mol

Physical Properties
Molecular Weight: 321.174 g/mol	logS: -3.86215	SlogP: 3.41342	Reactive groups: 0

Topological Properties
Globularity: 0.00627582	Sterimol/B1: 2.4074	Sterimol/B2: 2.49522	Sterimol/B3: 2.51079
Sterimol/B4: 6.12738	Sterimol/L: 17.6498

Surface and Volume Properties
Accessible surface: 512.994	Positive charged surface: 281.258	Negative charged surface: 231.735	Volume: 264
Hydrophobic surface: 451.287	Hydrophilic surface: 61.707

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.