MMsINC Database Search


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MMsINC code: MMs00584745

Type: Neutral
Formula: C₁₅H₁₄BrNO

SMILES:

Brc1ccc(\N=C\c2ccccc2OCC)cc1

InChI:

InChI=1/C15H14BrNO/c1-2-18-15-6-4-3-5-12(15)11-17-14-9-7-13(16)8-10-14/h3-11H,2H2,1H3/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9816 kcal/mol

Physical Properties
Molecular Weight: 304.187 g/mol	logS: -4.7776	SlogP: 4.5984	Reactive groups: 0

Topological Properties
Globularity: 0.0432739	Sterimol/B1: 2.38695	Sterimol/B2: 2.49592	Sterimol/B3: 3.22848
Sterimol/B4: 8.40886	Sterimol/L: 15.6485

Surface and Volume Properties
Accessible surface: 512.922	Positive charged surface: 268.778	Negative charged surface: 244.144	Volume: 265.5
Hydrophobic surface: 478.109	Hydrophilic surface: 34.813

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.