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MMsINC code: MMs01664762

Type: Neutral
Formula: C₁₈H₁₄BrN₃O

SMILES:

Brc1ccc(cc1)-c1n[nH]c(c1)C(=O)N1CCc2c1cccc2

InChI:

InChI=1/C18H14BrN3O/c19-14-7-5-12(6-8-14)15-11-16(21-20-15)18(23)22-10-9-13-3-1-2-4-17(13)22/h1-8,11H,9-10H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5286 kcal/mol

Physical Properties
Molecular Weight: 368.234 g/mol	logS: -5.50728	SlogP: 4.04207	Reactive groups: 0

Topological Properties
Globularity: 0.00490979	Sterimol/B1: 2.30538	Sterimol/B2: 2.58838	Sterimol/B3: 3.54964
Sterimol/B4: 4.94988	Sterimol/L: 19.4553

Surface and Volume Properties
Accessible surface: 564.746	Positive charged surface: 266.407	Negative charged surface: 298.339	Volume: 307
Hydrophobic surface: 490.211	Hydrophilic surface: 74.535

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.