MMsINC Database Search


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MMsINC code: MMs01952462

Type: Neutral
Formula: C₁₅H₁₂BrN₃O

SMILES:

Brc1cc2cc([nH]c2cc1)C(=O)NCc1ncccc1

InChI:

InChI=1/C15H12BrN3O/c16-11-4-5-13-10(7-11)8-14(19-13)15(20)18-9-12-3-1-2-6-17-12/h1-8,19H,9H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0585 kcal/mol

Physical Properties
Molecular Weight: 330.185 g/mol	logS: -3.7269	SlogP: 3.5218	Reactive groups: 0

Topological Properties
Globularity: 0.0393758	Sterimol/B1: 2.40878	Sterimol/B2: 3.47533	Sterimol/B3: 4.79567
Sterimol/B4: 5.37583	Sterimol/L: 17.454

Surface and Volume Properties
Accessible surface: 539.466	Positive charged surface: 264.534	Negative charged surface: 268.668	Volume: 274.125
Hydrophobic surface: 450.098	Hydrophilic surface: 89.368

Pharmacophoric Properties
Hydrogen bond donors: 2	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.