MMsINC Database Search


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MMsINC code: MMs02882324

Type: Neutral
Formula: C₁₅H₁₄BrNO₂

SMILES:

Brc1cc(NC(=O)Cc2ccc(OC)cc2)ccc1

InChI:

InChI=1/C15H14BrNO2/c1-19-14-7-5-11(6-8-14)9-15(18)17-13-4-2-3-12(16)10-13/h2-8,10H,9H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0809 kcal/mol

Physical Properties
Molecular Weight: 320.186 g/mol	logS: -4.55711	SlogP: 3.63887	Reactive groups: 0

Topological Properties
Globularity: 0.0600322	Sterimol/B1: 3.28282	Sterimol/B2: 3.6389	Sterimol/B3: 3.90899
Sterimol/B4: 5.41293	Sterimol/L: 17.5684

Surface and Volume Properties
Accessible surface: 533.729	Positive charged surface: 294.944	Negative charged surface: 238.785	Volume: 270.375
Hydrophobic surface: 485.871	Hydrophilic surface: 47.858

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.