MMsINC Database Search


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MMsINC code: MMs01486827

Type: Neutral
Formula: C₁₇H₁₄BrN₃O₂

SMILES:

Brc1ccccc1NC(=O)COc1nc(nc2c1cccc2)C

InChI:

InChI=1/C17H14BrN3O2/c1-11-19-14-8-4-2-6-12(14)17(20-11)23-10-16(22)21-15-9-5-3-7-13(15)18/h2-9H,10H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2543 kcal/mol

Physical Properties
Molecular Weight: 372.222 g/mol	logS: -5.57517	SlogP: 3.71822	Reactive groups: 0

Topological Properties
Globularity: 0.0148737	Sterimol/B1: 1.969	Sterimol/B2: 2.50719	Sterimol/B3: 3.55946
Sterimol/B4: 8.8905	Sterimol/L: 16.9515

Surface and Volume Properties
Accessible surface: 590.231	Positive charged surface: 304.268	Negative charged surface: 280.653	Volume: 309
Hydrophobic surface: 510.888	Hydrophilic surface: 79.343

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.