MMsINC Database Search


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MMsINC code: MMs00869992

Type: Neutral
Formula: C₂₂H₁₅BrN₂

SMILES:

Brc1ccc(cc1)-c1nc(nc(c1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C22H15BrN2/c23-19-13-11-17(12-14-19)21-15-20(16-7-3-1-4-8-16)24-22(25-21)18-9-5-2-6-10-18/h1-15H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4163 kcal/mol

Physical Properties
Molecular Weight: 387.28 g/mol	logS: -8.85415	SlogP: 6.2401	Reactive groups: 0

Topological Properties
Globularity: 7.68247e-07	Sterimol/B1: 2.16552	Sterimol/B2: 2.16647	Sterimol/B3: 3.0046
Sterimol/B4: 11.6585	Sterimol/L: 16.3831

Surface and Volume Properties
Accessible surface: 620.028	Positive charged surface: 244.219	Negative charged surface: 359.203	Volume: 345.25
Hydrophobic surface: 588.877	Hydrophilic surface: 31.151

Pharmacophoric Properties
Hydrogen bond donors: 0	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.