MMsINC Database Search


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MMsINC code: MMs01895453

Type: Neutral
Formula: C₂₀H₂₀BrN₅

SMILES:

Brc1ccc(cc1)/C(=N/Nc1nc(nc(c1)C)NCc1ccccc1)/C

InChI:

InChI=1/C20H20BrN5/c1-14-12-19(26-25-15(2)17-8-10-18(21)11-9-17)24-20(23-14)22-13-16-6-4-3-5-7-16/h3-12H,13H2,1-2H3,(H2,22,23,24,26)/b25-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2733 kcal/mol

Physical Properties
Molecular Weight: 410.319 g/mol	logS: -6.09707	SlogP: 5.26212	Reactive groups: 0

Topological Properties
Globularity: 0.0432048	Sterimol/B1: 2.09471	Sterimol/B2: 3.6169	Sterimol/B3: 3.61873
Sterimol/B4: 13.2559	Sterimol/L: 16.1988

Surface and Volume Properties
Accessible surface: 687.649	Positive charged surface: 360.204	Negative charged surface: 327.445	Volume: 369.75
Hydrophobic surface: 605.729	Hydrophilic surface: 81.92

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.