MMsINC Database Search


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MMsINC code: MMs03282895

Type: Neutral
Formula: C₁₇H₁₄BrN₃O₂

SMILES:

Brc1cc2c([nH]cc2\C=N\NC(=O)COc2ccccc2)cc1

InChI:

InChI=1/C17H14BrN3O2/c18-13-6-7-16-15(8-13)12(9-19-16)10-20-21-17(22)11-23-14-4-2-1-3-5-14/h1-10,19H,11H2,(H,21,22)/b20-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2945 kcal/mol

Physical Properties
Molecular Weight: 372.222 g/mol	logS: -4.99526	SlogP: 3.4595	Reactive groups: 0

Topological Properties
Globularity: 0.00177165	Sterimol/B1: 2.37482	Sterimol/B2: 2.37527	Sterimol/B3: 4.96062
Sterimol/B4: 6.10484	Sterimol/L: 18.8746

Surface and Volume Properties
Accessible surface: 601.017	Positive charged surface: 294.028	Negative charged surface: 301.429	Volume: 312
Hydrophobic surface: 463.497	Hydrophilic surface: 137.52

Pharmacophoric Properties
Hydrogen bond donors: 2	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.