MMsINC Database Search


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MMsINC code: MMs03618385

Type: Neutral
Formula: C₂₀H₁₆BrN₃O₂

SMILES:

Brc1cc(ccc1OCc1ccccc1)\C=N\NC(=O)c1cccnc1

InChI:

InChI=1/C20H16BrN3O2/c21-18-11-16(12-23-24-20(25)17-7-4-10-22-13-17)8-9-19(18)26-14-15-5-2-1-3-6-15/h1-13H,14H2,(H,24,25)/b23-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.998 kcal/mol

Physical Properties
Molecular Weight: 410.271 g/mol	logS: -5.18868	SlogP: 4.4534	Reactive groups: 0

Topological Properties
Globularity: 0.0173564	Sterimol/B1: 3.61703	Sterimol/B2: 3.62061	Sterimol/B3: 4.273
Sterimol/B4: 4.88328	Sterimol/L: 22.6435

Surface and Volume Properties
Accessible surface: 670.375	Positive charged surface: 361.514	Negative charged surface: 308.861	Volume: 350.75
Hydrophobic surface: 573.938	Hydrophilic surface: 96.437

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.