MMsINC Database Search


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MMsINC code: MMs02215045

Type: Neutral
Formula: C₁₅H₁₀BrNO

SMILES:

Brc1ccccc1-c1oc(cn1)-c1ccccc1

InChI:

InChI=1/C15H10BrNO/c16-13-9-5-4-8-12(13)15-17-10-14(18-15)11-6-2-1-3-7-11/h1-10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7714 kcal/mol

Physical Properties
Molecular Weight: 300.155 g/mol	logS: -6.37064	SlogP: 4.7711	Reactive groups: 0

Topological Properties
Globularity: 5.25987e-07	Sterimol/B1: 2.1556	Sterimol/B2: 2.1764	Sterimol/B3: 3.89846
Sterimol/B4: 4.98196	Sterimol/L: 15.2917

Surface and Volume Properties
Accessible surface: 469.319	Positive charged surface: 227.422	Negative charged surface: 241.897	Volume: 250.125
Hydrophobic surface: 449.209	Hydrophilic surface: 20.11

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.