MMsINC Database Search


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MMsINC code: MMs00523820

Type: Tautomer
Formula: C₂₀H₁₅BrN₂

SMILES:

Brc1cc(ccc1)-c1nc2c(n1Cc1ccccc1)cccc2

InChI:

InChI=1/C20H15BrN2/c21-17-10-6-9-16(13-17)20-22-18-11-4-5-12-19(18)23(20)14-15-7-2-1-3-8-15/h1-13H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3048 kcal/mol

Physical Properties
Molecular Weight: 363.258 g/mol	logS: -7.24254	SlogP: 5.7805	Reactive groups: 0

Topological Properties
Globularity: 0.170687	Sterimol/B1: 2.29398	Sterimol/B2: 2.34907	Sterimol/B3: 6.04573
Sterimol/B4: 8.51593	Sterimol/L: 13.7201

Surface and Volume Properties
Accessible surface: 554.118	Positive charged surface: 254.263	Negative charged surface: 299.856	Volume: 320.75
Hydrophobic surface: 521.784	Hydrophilic surface: 32.334

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs00523819
CHEMBLOCK-ZINC01431198