MMsINC Database Search


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MMsINC code: MMs01242095

Type: Neutral
Formula: C₁₂H₉BrN₂O

SMILES:

Brc1cc(cnc1)C(=O)Nc1ccccc1

InChI:

InChI=1/C12H9BrN2O/c13-10-6-9(7-14-8-10)12(16)15-11-4-2-1-3-5-11/h1-8H,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.438 kcal/mol

Physical Properties
Molecular Weight: 277.121 g/mol	logS: -3.18712	SlogP: 3.0964	Reactive groups: 0

Topological Properties
Globularity: 0.0168434	Sterimol/B1: 2.51857	Sterimol/B2: 2.75369	Sterimol/B3: 3.70462
Sterimol/B4: 4.06625	Sterimol/L: 14.7734

Surface and Volume Properties
Accessible surface: 442.904	Positive charged surface: 216.497	Negative charged surface: 226.407	Volume: 222.25
Hydrophobic surface: 388.059	Hydrophilic surface: 54.845

Pharmacophoric Properties
Hydrogen bond donors: 1	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.