MMsINC Database Search


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MMsINC code: MMs00555873

Type: Neutral
Formula: C₁₉H₁₈BrN₃O

SMILES:

Brc1cc(ccc1)C(=O)NCc1c(n(nc1C)-c1ccccc1)C

InChI:

InChI=1/C19H18BrN3O/c1-13-18(12-21-19(24)15-7-6-8-16(20)11-15)14(2)23(22-13)17-9-4-3-5-10-17/h3-11H,12H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1617 kcal/mol

Physical Properties
Molecular Weight: 384.277 g/mol	logS: -5.16999	SlogP: 4.44804	Reactive groups: 0

Topological Properties
Globularity: 0.0905676	Sterimol/B1: 2.42237	Sterimol/B2: 3.71164	Sterimol/B3: 5.42271
Sterimol/B4: 8.17779	Sterimol/L: 17.3715

Surface and Volume Properties
Accessible surface: 620.038	Positive charged surface: 297.441	Negative charged surface: 322.598	Volume: 336.875
Hydrophobic surface: 559.938	Hydrophilic surface: 60.1

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.