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MMsINC code: MMs00198315

Type: Neutral
Formula: C₁₇H₁₄BrN₃O₂

SMILES:

Brc1cc(OCC(=O)N\N=C\c2c3c([nH]c2)cccc3)ccc1

InChI:

InChI=1/C17H14BrN3O2/c18-13-4-3-5-14(8-13)23-11-17(22)21-20-10-12-9-19-16-7-2-1-6-15(12)16/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)=90.5521 kcal/mol

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

Topological Properties
Globularity: 0.00175698	Sterimol/B1: 2.37247	Sterimol/B2: 2.37763	Sterimol/B3: 2.47871
Sterimol/B4: 7.16366	Sterimol/L: 18.8786

Surface and Volume Properties
Accessible surface: 603.753	Positive charged surface: 292.978	Negative charged surface: 304.931	Volume: 313.5
Hydrophobic surface: 467.475	Hydrophilic surface: 136.278

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.