MMsINC Database Search


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MMsINC code: MMs01120061

Type: Neutral
Formula: C₁₉H₁₇BrN₄O₂

SMILES:

Brc1ccccc1C(=O)NCC(=O)N\N=C/c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C19H17BrN4O2/c1-12-15(13-6-3-5-9-17(13)23-12)10-22-24-18(25)11-21-19(26)14-7-2-4-8-16(14)20/h2-10,23H,11H2,1H3,(H,21,26)(H,24,25)/b22-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.751 kcal/mol

Physical Properties
Molecular Weight: 413.275 g/mol	logS: -5.4044	SlogP: 3.11892	Reactive groups: 0

Topological Properties
Globularity: 0.0587712	Sterimol/B1: 2.22938	Sterimol/B2: 2.9284	Sterimol/B3: 5.00563
Sterimol/B4: 8.26967	Sterimol/L: 17.608

Surface and Volume Properties
Accessible surface: 642.027	Positive charged surface: 335.97	Negative charged surface: 303.471	Volume: 347
Hydrophobic surface: 507.446	Hydrophilic surface: 134.581

Pharmacophoric Properties
Hydrogen bond donors: 3	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.