MMsINC Database Search


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MMsINC code: MMs00999601

Type: Neutral
Formula: C₂₂H₁₈BrN₃

SMILES:

Brc1ccc(Nc2nc(nc3c2cccc3)-c2cc(ccc2)C)cc1C

InChI:

InChI=1/C22H18BrN3/c1-14-6-5-7-16(12-14)21-25-20-9-4-3-8-18(20)22(26-21)24-17-10-11-19(23)15(2)13-17/h3-13H,1-2H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.432 kcal/mol

Physical Properties
Molecular Weight: 404.311 g/mol	logS: -8.47644	SlogP: 6.41974	Reactive groups: 0

Topological Properties
Globularity: 0.0292159	Sterimol/B1: 3.06783	Sterimol/B2: 3.4765	Sterimol/B3: 4.15801
Sterimol/B4: 9.54092	Sterimol/L: 15.6469

Surface and Volume Properties
Accessible surface: 620.956	Positive charged surface: 306.378	Negative charged surface: 304.859	Volume: 356.5
Hydrophobic surface: 581.934	Hydrophilic surface: 39.022

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.