MMsINC Database Search


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MMsINC code: MMs02684778

Type: Neutral
Formula: C₁₄H₁₃BrN₂O₂

SMILES:

Brc1cc(ccc1OC)C(=O)Nc1nccc(c1)C

InChI:

InChI=1/C14H13BrN2O2/c1-9-5-6-16-13(7-9)17-14(18)10-3-4-12(19-2)11(15)8-10/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)=67.4185 kcal/mol

Physical Properties
Molecular Weight: 321.174 g/mol	logS: -4.02268	SlogP: 3.41342	Reactive groups: 0

Topological Properties
Globularity: 0.00594757	Sterimol/B1: 2.38114	Sterimol/B2: 2.52775	Sterimol/B3: 4.28061
Sterimol/B4: 5.78113	Sterimol/L: 16.9716

Surface and Volume Properties
Accessible surface: 519.199	Positive charged surface: 301.016	Negative charged surface: 218.183	Volume: 266
Hydrophobic surface: 462.674	Hydrophilic surface: 56.525

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.