MMsINC Database Search


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MMsINC code: MMs01023128

Type: Neutral
Formula: C₂₁H₁₈BrN₃O

SMILES:

Brc1ccc(cc1)C1NC(CC(=N1)c1ccccc1O)c1ncccc1

InChI:

InChI=1/C21H18BrN3O/c22-15-10-8-14(9-11-15)21-24-18(16-5-1-2-7-20(16)26)13-19(25-21)17-6-3-4-12-23-17/h1-12,19,21,25-26H,13H2/t19-,21+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.737 kcal/mol

Physical Properties
Molecular Weight: 408.299 g/mol	logS: -4.62201	SlogP: 4.9632	Reactive groups: 0

Topological Properties
Globularity: 0.125291	Sterimol/B1: 2.40716	Sterimol/B2: 3.69682	Sterimol/B3: 4.8049
Sterimol/B4: 10.7714	Sterimol/L: 14.5834

Surface and Volume Properties
Accessible surface: 612.507	Positive charged surface: 320.233	Negative charged surface: 292.274	Volume: 352.625
Hydrophobic surface: 554.492	Hydrophilic surface: 58.015

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.