MMsINC Database Search


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MMsINC code: MMs01224493

Type: Neutral
Formula: C₁₄H₁₃BrN₂O

SMILES:

Brc1cc(cnc1)C(=O)NCCc1ccccc1

InChI:

InChI=1/C14H13BrN2O/c15-13-8-12(9-16-10-13)14(18)17-7-6-11-4-2-1-3-5-11/h1-5,8-10H,6-7H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7936 kcal/mol

Physical Properties
Molecular Weight: 305.175 g/mol	logS: -3.19263	SlogP: 2.81657	Reactive groups: 0

Topological Properties
Globularity: 0.054376	Sterimol/B1: 3.52105	Sterimol/B2: 3.61679	Sterimol/B3: 3.62378
Sterimol/B4: 3.89568	Sterimol/L: 17.2973

Surface and Volume Properties
Accessible surface: 515.373	Positive charged surface: 272.844	Negative charged surface: 242.528	Volume: 257.75
Hydrophobic surface: 454.611	Hydrophilic surface: 60.762

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.